Diff of the two buildlogs: -- --- b1/build.log 2024-04-30 11:45:38.799349633 +0000 +++ b2/build.log 2024-04-30 14:43:50.631905443 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Jun 2 04:41:54 -12 2025 -I: pbuilder-time-stamp: 1748882514 +I: Current time: Wed May 1 01:45:48 +14 2024 +I: pbuilder-time-stamp: 1714477548 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -40,52 +40,84 @@ dpkg-source: info: applying add-support-for-loong64.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/1175914/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/3958158/tmp/hooks/D01_modify_environment starting +debug: Running on ionos11-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Apr 30 11:46 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/3958158/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/3958158/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="21" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.21(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='9a385ae04c7d4602918d13c81016954b' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='1175914' - PS1='# ' - PS2='> ' + INVOCATION_ID=af80967abbfa4791888f148259cd88d7 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=3958158 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.Ok6Y7uYE/pbuilderrc_KFVB --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Ok6Y7uYE/b1 --logfile b1/build.log gromacs_2024.1-1.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://213.165.73.152:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.Ok6Y7uYE/pbuilderrc_iVs7 --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Ok6Y7uYE/b2 --logfile b2/build.log gromacs_2024.1-1.dsc' + SUDO_GID=111 + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://46.16.76.132:3128 I: uname -a - Linux ionos5-amd64 6.6.13+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.6.13-1~bpo12+1 (2024-02-15) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-20-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.85-1 (2024-04-11) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 May 25 19:07 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/1175914/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Apr 22 12:43 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/3958158/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -761,7 +793,7 @@ Get: 350 http://deb.debian.org/debian trixie/main amd64 texlive-latex-recommended all 2023.20240207-1 [8843 kB] Get: 351 http://deb.debian.org/debian trixie/main amd64 texlive-pictures all 2023.20240207-1 [16.7 MB] Get: 352 http://deb.debian.org/debian trixie/main amd64 texlive-latex-extra all 2023.20240207-1 [19.7 MB] -Fetched 482 MB in 14s (35.3 MB/s) +Fetched 482 MB in 37s (13.0 MB/s) debconf: delaying package configuration, since apt-utils is not installed dpkg: libdb5.3:amd64: dependency problems, but removing anyway as you requested: libperl5.38:amd64 depends on libdb5.3. @@ -1906,8 +1938,8 @@ Setting up tzdata (2024a-3) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Jun 2 16:44:41 UTC 2025. -Universal Time is now: Mon Jun 2 16:44:41 UTC 2025. +Local time is now: Tue Apr 30 11:50:23 UTC 2024. +Universal Time is now: Tue Apr 30 11:50:23 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:amd64 (1:1.1.8-1) ... @@ -2409,7 +2441,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2024.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2024.1-1_source.changes +I: user script /srv/workspace/pbuilder/3958158/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/3958158/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2024.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2024.1-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2024.1-1 dpkg-buildpackage: info: source distribution unstable @@ -2549,12 +2585,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2617,8 +2653,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments --- Configuring done (32.5s) --- Generating done (1.3s) +-- Configuring done (118.6s) +-- Generating done (3.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.1/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2024.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=OFF -DGMX_DOUBLE=ON) @@ -2746,12 +2782,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2814,8 +2850,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments --- Configuring done (31.0s) --- Generating done (1.3s) +-- Configuring done (102.0s) +-- Generating done (3.3s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.1/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2024.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2947,12 +2983,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -3023,8 +3059,8 @@ -- Python site-packages directory is /usr/lib/python./site-packages -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments --- Configuring done (42.4s) --- Generating done (1.1s) +-- Configuring done (85.0s) +-- Generating done (1.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.1/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2024.1 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.1-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -3156,12 +3192,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -3224,195 +3260,210 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments --- Configuring done (51.7s) --- Generating done (1.3s) +-- Configuring done (131.5s) +-- Generating done (1.4s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.1/build/mpi-dp touch configure-stamp dh_testdir -/usr/bin/make -j42 -C build/basic +/usr/bin/make -j20 -C build/basic make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.1/build/basic/CMakeFiles /build/reproducible-path/gromacs-2024.1/build/basic//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix 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src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/scanner.cpp /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/scanner.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 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Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/atomic.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && 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/usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwt.c -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/lock.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/pthreads.cpp +cd 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'/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/alltoall.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/pthreads.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/mdrun.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/fixpoint.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/alltoall.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/nonbonded_bench.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/p2p_protocol.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffman.c make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/gmx_arpack.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include 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'/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/merge_sort.c -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/bcast.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF 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CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include 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+/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/energyterm.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/gather.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/scatter.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/group.cpp +/usr/bin/make -f 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/build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_apath.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/tng_io.c cd 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/list.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/type.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_coordnums.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 3%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_distances.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 3%] Built target scanner cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_gpath.cpp cd 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/usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvardeps.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_io.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_replicas.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_system.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 0%] Built target lmfit_objlib +[ 5%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvars_memstream.cpp @@ -3420,56 +3471,43 @@ cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands_bias.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands_colvar.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/nr_jacobi.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 3%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 3%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 3%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 5%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' [ 7%] Built target options +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 9%] Built target pulling +[ 11%] Built target colvars_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidegpuusage.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidesimulationworkload.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/findallgputasks.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 13%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' [ 13%] Built target taskassignment +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' [ 15%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend @@ -3527,6 +3563,15 @@ cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/init.cpp +In file included from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.1/build/basic/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.8.0" + | +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.10.0" + | cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include 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/build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetree.cpp @@ -3549,15 +3594,7 @@ cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include 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/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/sysinfo.cpp -In file included from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.1/build/basic/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.8.0" - | -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.10.0" - | +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/txtdump.cpp @@ -3591,7 +3628,6 @@ cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.1/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp @@ -4314,66 +4350,66 @@ [ 92%] Built target libgromacs /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/share/template /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/share/template /build/reproducible-path/gromacs-2024.1/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT share/template/CMakeFiles/template.dir/template.cpp.o -MF CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2024.1/share/template/template.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include 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api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/box.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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'/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 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api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/simulationstate.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include 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Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic-dp 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/build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic-dp 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/build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/errhandler.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/eigensolver.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/atomic.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractoption.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/eigensolver.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/lock.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include 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CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/gmx_arpack.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/mdrun.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/pthreads.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractoption.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/basicoptions.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_abf.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/treesupport.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/mtf.c +[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/rle.c +[ 0%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/profile.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/tng_compress.c +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/comm.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/vals16.c +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/warnmalloc.c +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/reduce.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/widemuldiv.c +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/event.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 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-Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/scan.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/numa_malloc.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 0%] Built target scanner cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_coordnums.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_distances.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/once.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 4%] Built target thread_mpi cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_neuralnetwork.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_rotations.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvargrid.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarmodule.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 6%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_system.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvars_memstream.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 6%] Built target options cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands_bias.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands_colvar.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/nr_jacobi.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 4%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 4%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 4%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 6%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 6%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' [ 6%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/findallgputasks.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/checkpointhelper.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/energydata.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H 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/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/expandedensembleelement.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/taskassignment.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp @@ -4669,15 +4705,15 @@ cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 10%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/statepropagatordata.cpp +[ 10%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 10%] Built target colvars_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 10%] Built target taskassignment -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' [ 12%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' @@ -4709,6 +4745,15 @@ cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/init.cpp +In file included from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.8.0" + | +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.10.0" + | cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include 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/build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetree.cpp @@ -4726,20 +4771,12 @@ cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -MF CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/programcontext.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -MF CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/smalloc.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/strconvert.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strdb.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/sysinfo.cpp -In file included from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.8.0" - | -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.10.0" - | cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/txtdump.cpp @@ -4772,7 +4809,6 @@ cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include 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/build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include 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-O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.1/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp @@ -5496,57 +5532,57 @@ [ 93%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/context.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/exceptions.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/exceptions.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/box.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/molecules.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/nbnxmsetuphelpers.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdmodule.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdsignals.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/nbnxmsetuphelpers.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib 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'/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 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/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/status.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/system.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/particletype.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2024.1/api/nblib/simulationstate.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tpr.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/topologyhelpers.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/topology.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tpr.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/setup.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_d.so.0 -o ../../lib/libgmxapi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_d.so.0.4.0 ../../lib/libgmxapi_d.so.0 ../../lib/libgmxapi_d.so @@ -5558,31 +5594,31 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/samples/argon-forces-integration.cpp /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/samples/methane-water-integration.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/samples/argon-forces-integration.cpp +[100%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/basic-dp/lib -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/basic-dp/lib [100%] Built target methane-water-integration -make[3]: Leaving 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'/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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+/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic && 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src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory 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'/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 0%] Built target scanner +[ 1%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 0%] Built target mdrun_objlib -[ 0%] Built target release-version-info -[ 1%] Built target tng_io_obj -[ 1%] Built target energyanalysis -[ 2%] Built target options -[ 1%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 5%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +[ 4%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 6%] Built target colvars_objlib +[ 6%] Built target energyanalysis +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 8%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 8%] Built target colvars_objlib [ 9%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -5725,29 +5761,29 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' [ 62%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib 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+/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +[ 64%] Built target nblib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 64%] Built target gmxapi -[ 65%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +[ 65%] Built target gmxapi make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' @@ -5820,243 +5856,289 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/basic 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'/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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-o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/bitmask32.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/trajectorycomparison.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include 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/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/bias.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o 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/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make 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-I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 66%] Built target testutils-mpi-test +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/bonded.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/tests/electricfield.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 66%] Built target utility-mpi-test +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/bonded.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/tests/electricfield.cpp -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build +[ 66%] Built target nblib_test_infrastructure +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" 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/build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests/fft.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvars.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/testasserts_tests.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build +[ 66%] Built target qmmm_applied_forces-test +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests/haloexchange_mpi.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem 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/usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/keyvaluetreetransform.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/listoflists.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/logger.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 66%] Built target applied_forces-test +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/domdec/tests 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/position_restraints.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -[ 68%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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'/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/template_mp.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF 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../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/parrinellorahman.cpp +[ 69%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" @@ -6064,58 +6146,21 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/cpuinfo.cpp -cd 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -[ 68%] Built target testutils-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem 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../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settletestrunners.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/typetraits.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' [ 70%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/optimization.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/device_management.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pme.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 70%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external 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/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests/helpmanager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 76%] Built target mdlib-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -6249,33 +6281,33 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/exponentialdistribution.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 72%] Built target awh-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/gausstransform.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/gammadistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd 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/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/tests/manager.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/normaldistribution.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 76%] Built target ewald-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tables/tests 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/neldermead.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/seed.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/optimization.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 76%] Built target hardware-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/repeatingsection.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/tabulatednormaldistribution.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/threefry.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/uniformintdistribution.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" @@ -6304,19 +6351,27 @@ /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/timing/tests/timing.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/uniformintdistribution.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 76%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/paddedvector.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/uniformrealdistribution.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/atoms.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/vectypes.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/pbcenums.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/timeunitmanager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 76%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/basic 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-I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/tests/pull.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 77%] Built target mdtypes-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 77%] Built target timing-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -6347,18 +6409,11 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/compat/tests/mp11.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 72%] Built target restraintpotential-test cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/compat/tests/pointers.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/bootstrap_loadstore.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 72%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/entropy.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/scalar_math.cpp -[ 74%] Built target timing-test +[ 77%] Built target taskassignment-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -6386,11 +6431,17 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_chi.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genconf.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 74%] Built target hardware-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_floatingpoint.cpp +[ 77%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -6398,6 +6449,14 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/idef.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/index.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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"CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 78%] Built target random-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -6405,34 +6464,47 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_traj.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem 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../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/scalar_math.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 78%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests 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/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 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src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/autocorr.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 74%] Built target compat-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_chi.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genrestr.cpp +[ 78%] Built target gmxana-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -6440,8 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/datatest.cpp -make[4]: Leaving directory 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_mindist.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 74%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 78%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/mock_datamodule.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 78%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/dump.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/tests 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/usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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/usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" @@ -6548,6 +6595,15 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/indexutil.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/outputadapters.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/register.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/confio.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/report_methods.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 81%] Built target correlations-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" @@ -6556,8 +6612,16 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/compressed_x_output.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/filemd5.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/filetypes.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/trjconv.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/convert-tpr.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 78%] Built target gmxana-test +[ 81%] Built target energyanalysis-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -6565,104 +6629,78 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd 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-I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/tngio.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 80%] Built target correlations-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 80%] Built target pdb2gmx2-test +[ 81%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/checkpoint.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/setstarttime.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcserializer.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 82%] Built target gmxpreprocess-test +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcdensitymap.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/interactiveMD.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/toputils.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multiple_time_stepping.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 80%] Built target pdb2gmx1-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/exactcontinuation.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/swapcoords.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -[ 80%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 80%] Built target table-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/freezegroups.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/grompp.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/boxdeformation.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/termination.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 81%] Built target options-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/fileioxdrserializer.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 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src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/exactcontinuation.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 84%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/toputils.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 84%] Built target mdrun-tpi-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/constantacceleration.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/rerun.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 84%] Built target mdrun-modules-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 82%] Built target gmxpreprocess-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/rerun.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/minimize.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/mimic.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simple_mdrun.cpp +[ 85%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/replicaexchange.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 86%] Built target math-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pmetest.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions.cpp +[ 86%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' @@ -6749,27 +6818,28 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_coupling.cpp -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 88%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" -[ 82%] Built target analysisdata-test-shared -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 88%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -6777,13 +6847,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" 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/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -6792,7 +6864,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pull_rotation.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 84%] Built target mdrun-output-test +[ 89%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -6800,12 +6872,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulator.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 84%] Built target tool-test +[ 89%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -6813,41 +6887,22 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/virtualsites.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 89%] Built target mdrun-non-integrator-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/restraint.cpp +/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests/workflow.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 84%] Built target fileio-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/runner.cpp -[ 84%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/status.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -[ 84%] Built target mdrun-tpi-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/stopsignaler.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 85%] Built target coordinateio-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -6856,17 +6911,19 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/integrator.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/box.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/tpr.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend @@ -6876,6 +6933,8 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/gmxcalculator.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 89%] Built target mdrun-multisim-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -6883,9 +6942,11 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/interactions.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include 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/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -6893,14 +6954,13 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 86%] Built target mdrun-io-test +[ 89%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -6908,40 +6968,19 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 89%] Built target mdrun-coordination-coupling-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 86%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 86%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/topology.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 86%] Built target mdrun-multisim-test +[ 89%] Built target mdrun-coordination-constraints-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -6949,6 +6988,13 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 89%] Built target mdrun-fep-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -6956,22 +7002,11 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 88%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/arraydata.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 89%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/average.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/interactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 89%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/histogram.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/lifetime.cpp +[ 90%] Built target selection-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -6979,129 +7014,130 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/simstate.cpp +/usr/bin/c++ -g -O2 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/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 89%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 92%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/arraydata.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/angle.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 92%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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"CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 89%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/filenm.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 89%] Built target mdrun-mpi-test -cd 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/build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/virials.cpp +[ 92%] Built target mdrun-rotation-test cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/pargs.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 89%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 93%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem 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Built target mdrun-coordination-basic-test +[ 93%] Built target nblib-tpr-test cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include 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CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/histogram.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/stopsignaler.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 94%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/system.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 94%] Built target mdrun-simulator-comparison-test cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/distance.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 89%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/typetests.cpp +[ 94%] Built target mdrun-pull-test cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 89%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/calculator.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +[ 96%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem 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CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/lifetime.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 96%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/gyrate.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/conversions.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/hbond.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 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'/build/reproducible-path/gromacs-2024.1/build/basic' -[ 92%] Built target mdrun-vsites-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 93%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 94%] Built target math-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' [ 97%] Built target commandline-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 97%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -[ 97%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' @@ -7175,7 +7211,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 1: @@ -7189,7 +7225,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -13768713 +1: Setting the LD random seed to 2145386495 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7212,10 +7248,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.841 0.421 200.0 +1: Time: 0.345 0.173 199.7 1: (ns/day) (hour/ns) -1: Performance: 1.204 19.940 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1065 ms) +1: Performance: 2.934 8.180 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2808 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7234,7 +7270,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 1: @@ -7248,7 +7284,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1077956673 +1: Setting the LD random seed to -18613723 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7271,10 +7307,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.027 0.013 199.2 +1: Time: 0.137 0.068 199.7 1: (ns/day) (hour/ns) -1: Performance: 37.561 0.639 -1: [ OK ] GmxApiTest.RunnerBasicMD (466 ms) +1: Performance: 7.397 3.245 +1: [ OK ] GmxApiTest.RunnerBasicMD (3636 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7293,7 +7329,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 1: @@ -7311,7 +7347,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -536871937 +1: Setting the LD random seed to -17084577 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7334,10 +7370,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.035 0.018 199.2 +1: Time: 0.134 0.067 199.7 1: (ns/day) (hour/ns) -1: Performance: 199.530 0.120 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 52.686 0.456 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 1: @@ -7355,10 +7391,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.021 0.011 199.0 +1: Time: 0.137 0.069 199.7 1: (ns/day) (hour/ns) -1: Performance: 332.355 0.072 -1: [ OK ] GmxApiTest.RunnerReinitialize (419 ms) +1: Performance: 51.578 0.465 +1: [ OK ] GmxApiTest.RunnerReinitialize (1943 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7377,7 +7413,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 1: @@ -7391,7 +7427,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -943789073 +1: Setting the LD random seed to -682247432 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7414,14 +7450,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.021 0.011 198.9 +1: Time: 0.471 0.236 199.9 1: (ns/day) (hour/ns) -1: Performance: 47.497 0.505 +1: Performance: 2.146 11.184 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7456,11 +7492,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.026 0.013 199.6 +1: Time: 0.199 0.099 199.7 1: (ns/day) (hour/ns) -1: Performance: 38.327 0.626 +1: Performance: 5.090 4.715 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (430 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (3004 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7481,7 +7517,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 1, rlist from 1.068 to 1 1: @@ -7495,7 +7531,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 2147416267 +1: Setting the LD random seed to 802684670 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7518,10 +7554,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.027 0.014 199.1 +1: Time: 2.184 1.092 200.0 1: (ns/day) (hour/ns) -1: Performance: 62.490 0.384 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 0.773 31.063 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.068 to 1 @@ -7539,10 +7575,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.027 0.014 199.2 +1: Time: 2.839 1.420 200.0 1: (ns/day) (hour/ns) -1: Performance: 24.508 0.979 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (454 ms) +1: Performance: 0.238 100.955 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (6066 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7561,7 +7597,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1138788801 +1: Setting the LD random seed to -136380417 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7580,17 +7616,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (281 ms) +1: [ OK ] GmxApiTest.SystemConstruction (1499 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (3122 ms total) +1: [----------] 9 tests from GmxApiTest (18960 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (3186 ms total) +1: [==========] 9 tests from 1 test suite ran. (19393 ms total) 1: [ PASSED ] 9 tests. - 1/85 Test #1: GmxapiExternalInterfaceTests .............. Passed 3.22 sec + 1/85 Test #1: GmxapiExternalInterfaceTests .............. Passed 19.65 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7618,7 +7654,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -1646678225 +2: Setting the LD random seed to 1861215927 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7637,7 +7673,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (353 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (1865 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7656,7 +7692,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -2017510111 +2: Setting the LD random seed to -872523857 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7675,13 +7711,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (300 ms) -2: [----------] 2 tests from GmxApiTest (654 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (1208 ms) +2: [----------] 2 tests from GmxApiTest (3073 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (701 ms total) +2: [==========] 2 tests from 1 test suite ran. (3398 ms total) 2: [ PASSED ] 2 tests. - 2/85 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.73 sec + 2/85 Test #2: GmxapiInternalInterfaceTests .............. Passed 3.52 sec test 3 Start 3: NbLibListedForcesTests @@ -7706,8 +7742,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (36 ms) -3: [----------] 8 tests from NBlibTest (37 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (81 ms) +3: [----------] 8 tests from NBlibTest (86 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7723,7 +7759,7 @@ 3: [ RUN ] ThreeCenter.ListedForcesG96AngleTest 3: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest -3: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) +3: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (2 ms) 3: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest 3: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesCrossBondBondTest @@ -7734,20 +7770,20 @@ 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -3: [----------] 7 tests from ThreeCenter (0 ms total) +3: [----------] 7 tests from ThreeCenter (3 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest -3: [ OK ] TwoCenter.ListedForcesHarmonicBondTest (0 ms) +3: [ OK ] TwoCenter.ListedForcesHarmonicBondTest (7 ms) 3: [ RUN ] TwoCenter.ListedForcesG96BondTest -3: [ OK ] TwoCenter.ListedForcesG96BondTest (0 ms) +3: [ OK ] TwoCenter.ListedForcesG96BondTest (1 ms) 3: [ RUN ] TwoCenter.ListedForcesCubicBondTest 3: [ OK ] TwoCenter.ListedForcesCubicBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesMorseBondTest 3: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesFeneBondTest 3: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) -3: [----------] 5 tests from TwoCenter (0 ms total) +3: [----------] 5 tests from TwoCenter (10 ms total) 3: 3: [----------] 5 tests from ListedExampleData 3: [ RUN ] ListedExampleData.ComputeHarmonicBondForces @@ -7755,17 +7791,17 @@ 3: [ RUN ] ListedExampleData.ComputeHarmonicBondEnergies 3: [ OK ] ListedExampleData.ComputeHarmonicBondEnergies (0 ms) 3: [ RUN ] ListedExampleData.ComputeHarmonicAngleForces -3: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (0 ms) +3: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (1 ms) 3: [ RUN ] ListedExampleData.CanReduceForces -3: [ OK ] ListedExampleData.CanReduceForces (0 ms) +3: [ OK ] ListedExampleData.CanReduceForces (7 ms) 3: [ RUN ] ListedExampleData.CanReduceEnergies -3: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -3: [----------] 5 tests from ListedExampleData (0 ms total) +3: [ OK ] ListedExampleData.CanReduceEnergies (1 ms) +3: [----------] 5 tests from ListedExampleData (10 ms total) 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (16 ms) -3: [----------] 1 test from LinearChainDataFixture (16 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (86 ms) +3: [----------] 1 test from LinearChainDataFixture (86 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -7845,9 +7881,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (56 ms total) +3: [==========] 44 tests from 22 test suites ran. (200 ms total) 3: [ PASSED ] 44 tests. - 3/85 Test #3: NbLibListedForcesTests .................... Passed 0.09 sec + 3/85 Test #3: NbLibListedForcesTests .................... Passed 0.27 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7858,7 +7894,7 @@ 4: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/85 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec + 4/85 Test #4: NbLibSamplesTestArgon ..................... Passed 0.10 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -7867,7 +7903,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 5/85 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.02 sec + 5/85 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.23 sec test 6 Start 6: NbLibUtilTests @@ -7885,14 +7921,14 @@ 6: [ OK ] NBlibTest.checkNumericValuesHasInf (0 ms) 6: [ RUN ] NBlibTest.GeneratedVelocitiesAreCorrect 6: Velocities were taken from a Maxwell distribution at 300 K -6: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (0 ms) +6: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (3 ms) 6: [ RUN ] NBlibTest.generateVelocitySize 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.generateVelocitySize (0 ms) 6: [ RUN ] NBlibTest.generateVelocityCheckNumbers 6: Velocities were taken from a Maxwell distribution at 300 K -6: [ OK ] NBlibTest.generateVelocityCheckNumbers (3 ms) -6: [----------] 6 tests from NBlibTest (4 ms total) +6: [ OK ] NBlibTest.generateVelocityCheckNumbers (0 ms) +6: [----------] 6 tests from NBlibTest (3 ms total) 6: 6: [----------] 10 tests from NblibTraitsUtils 6: [ RUN ] NblibTraitsUtils.FuseTwo @@ -7920,7 +7956,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (4 ms total) 6: [ PASSED ] 16 tests. - 6/85 Test #6: NbLibUtilTests ............................ Passed 0.03 sec + 6/85 Test #6: NbLibUtilTests ............................ Passed 0.07 sec test 7 Start 7: NbLibSetupTests @@ -8011,10 +8047,10 @@ 7: [ OK ] NBlibTest.TopologyListedInteractionsMultipleTypes (0 ms) 7: [ RUN ] NBlibTest.TopologyInvalidParticleInInteractionThrows 7: No particle Iron in residue SOL in molecule SOL found -7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) +7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (3 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (2 ms total) +7: [----------] 41 tests from NBlibTest (5 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -8055,9 +8091,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (2 ms total) +7: [==========] 57 tests from 3 test suites ran. (6 ms total) 7: [ PASSED ] 57 tests. - 7/85 Test #7: NbLibSetupTests ........................... Passed 0.08 sec + 7/85 Test #7: NbLibSetupTests ........................... Passed 0.37 sec test 8 Start 8: NbLibTprTests @@ -8100,7 +8136,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (23 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (124 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -8144,7 +8180,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (13 ms) +8: [ OK ] TprReaderTest.Spc2Reads (55 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -8178,7 +8214,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (22 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (56 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -8212,13 +8248,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (15 ms) -8: [----------] 4 tests from TprReaderTest (75 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (63 ms) +8: [----------] 4 tests from TprReaderTest (300 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (129 ms total) +8: [==========] 4 tests from 1 test suite ran. (604 ms total) 8: [ PASSED ] 4 tests. - 8/85 Test #8: NbLibTprTests ............................. Passed 0.16 sec + 8/85 Test #8: NbLibTprTests ............................. Passed 0.72 sec test 9 Start 9: NbLibIntegrationTests @@ -8229,13 +8265,13 @@ 9: [----------] Global test environment set-up. 9: [----------] 20 tests from NBlibTest 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) +9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) +9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (20 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect -9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) +9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (15 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect -9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) +9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (8 ms) 9: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect 9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ExpectedNumberOfForces @@ -8245,13 +8281,13 @@ 9: [ RUN ] NBlibTest.UpdateChangesForces 9: [ OK ] NBlibTest.UpdateChangesForces (0 ms) 9: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect -9: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms) +9: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (8 ms) 9: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect 9: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.CanConstructSimulationState 9: [ OK ] NBlibTest.CanConstructSimulationState (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN -9: [ OK ] NBlibTest.SimulationStateThrowsCoordinateNAN (4 ms) +9: [ OK ] NBlibTest.SimulationStateThrowsCoordinateNAN (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateINF 9: [ OK ] NBlibTest.SimulationStateThrowsCoordinateINF (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsVelocityNAN @@ -8268,12 +8304,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (10 ms total) +9: [----------] 20 tests from NBlibTest (59 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (10 ms total) +9: [==========] 20 tests from 1 test suite ran. (60 ms total) 9: [ PASSED ] 20 tests. - 9/85 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec + 9/85 Test #9: NbLibIntegrationTests ..................... Passed 0.18 sec test 10 Start 10: NbLibIntegratorTests @@ -8290,7 +8326,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/85 Test #10: NbLibIntegratorTests ...................... Passed 0.02 sec +10/85 Test #10: NbLibIntegratorTests ...................... Passed 0.11 sec test 11 Start 11: TestUtilsUnitTests @@ -8301,7 +8337,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (13 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -8320,7 +8356,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (6 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (16 ms total) 11: 11: [----------] 34 tests from ReferenceDataTest 11: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -8328,7 +8364,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 11: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesPresenceChecks -11: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) +11: [ OK ] ReferenceDataTest.HandlesPresenceChecks (20 ms) 11: [ RUN ] ReferenceDataTest.HandlesStringBlockData 11: [ OK ] ReferenceDataTest.HandlesStringBlockData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesVectorData @@ -8346,13 +8382,13 @@ 11: [ RUN ] ReferenceDataTest.HandlesUncheckedData 11: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence -11: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 11: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesAnys -11: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) +11: [ OK ] ReferenceDataTest.HandlesAnys (13 ms) 11: [ RUN ] ReferenceDataTest.HandlesKeyValueTree -11: [ OK ] ReferenceDataTest.HandlesKeyValueTree (4 ms) +11: [ OK ] ReferenceDataTest.HandlesKeyValueTree (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 11: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey @@ -8380,9 +8416,9 @@ 11: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 11: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesReadingValues -11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) +11: [ OK ] ReferenceDataTest.HandlesReadingValues (12 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges @@ -8390,8 +8426,8 @@ 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 34 tests from ReferenceDataTest (12 ms total) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (13 ms) +11: [----------] 34 tests from ReferenceDataTest (69 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8433,9 +8469,9 @@ 11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 59 tests from 5 test suites ran. (21 ms total) +11: [==========] 59 tests from 5 test suites ran. (87 ms total) 11: [ PASSED ] 59 tests. -11/85 Test #11: TestUtilsUnitTests ........................ Passed 0.04 sec +11/85 Test #11: TestUtilsUnitTests ........................ Passed 0.16 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8446,13 +8482,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (12 ms) -12: [----------] 1 test from MpiSelfTest (12 ms total) +12: [ OK ] MpiSelfTest.Runs (62 ms) +12: [----------] 1 test from MpiSelfTest (62 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (12 ms total) +12: [==========] 1 test from 1 test suite ran. (62 ms total) 12: [ PASSED ] 1 test. -12/85 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.02 sec +12/85 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.18 sec test 13 Start 13: UtilityUnitTests @@ -8517,14 +8553,14 @@ 13: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment -13: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) +13: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (6 ms) 13: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.Move 13: [ OK ] AllocatorTest/4.Move (0 ms) 13: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) -13: [----------] 5 tests from AllocatorTest/4 (0 ms total) +13: [----------] 5 tests from AllocatorTest/4 (6 ms total) 13: 13: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 13: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment @@ -8600,7 +8636,7 @@ 13: [ OK ] ArrayRefTest/1.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) -13: [----------] 9 tests from ArrayRefTest/1 (0 ms total) +13: [----------] 9 tests from ArrayRefTest/1 (1 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/2.MakeWithAssignmentWorks @@ -9081,22 +9117,22 @@ 13: 13: [----------] 4 tests from KeyValueTreeSerializerTest 13: [ RUN ] KeyValueTreeSerializerTest.EmptyTree -13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) +13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (5 ms) 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject -13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) +13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (5 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays -13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) +13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (10 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects -13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (4 ms) -13: [----------] 4 tests from KeyValueTreeSerializerTest (4 ms total) +13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) +13: [----------] 4 tests from KeyValueTreeSerializerTest (21 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms -13: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) +13: [ OK ] TreeValueTransformTest.SimpleTransforms (2 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject -13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) +13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (6 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromString 13: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings @@ -9105,7 +9141,7 @@ 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (0 ms total) +13: [----------] 7 tests from TreeValueTransformTest (10 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -9139,16 +9175,16 @@ 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (0 ms) +13: [ OK ] LoggerTest.LogsToFile (5 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks -13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) +13: [ OK ] LoggerTest.LevelFilteringWorks (3 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams -13: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) +13: [ OK ] LoggerTest.LogsToMultipleStreams (1 ms) 13: [ RUN ] LoggerTest.LogsToMultipleFiles 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (1 ms total) +13: [----------] 7 tests from LoggerTest (11 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9292,7 +9328,7 @@ 13: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 13: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectly -13: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) +13: [ OK ] TextLineWrapperTest.WrapsCorrectly (4 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndent @@ -9304,8 +9340,8 @@ 13: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace -13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -13: [----------] 10 tests from TextLineWrapperTest (0 ms total) +13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (4 ms) +13: [----------] 10 tests from TextLineWrapperTest (9 ms total) 13: 13: [----------] 3 tests from TemplateMPTest 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum @@ -9326,10 +9362,10 @@ 13: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 13: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 13: [ RUN ] TextWriterTest.TracksNewlines -13: [ OK ] TextWriterTest.TracksNewlines (0 ms) +13: [ OK ] TextWriterTest.TracksNewlines (6 ms) 13: [ RUN ] TextWriterTest.PreservesTrailingWhitespace -13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -13: [----------] 6 tests from TextWriterTest (0 ms total) +13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (3 ms) +13: [----------] 6 tests from TextWriterTest (11 ms total) 13: 13: [----------] 1 test from TypeTraitsTest 13: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -9407,7 +9443,7 @@ 13: 13: [----------] 11 tests from WithInputPaths/PathSearchTest 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (4 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 @@ -9423,12 +9459,12 @@ 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 (0 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 (4 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (6 ms total) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (4 ms) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (14 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -9448,12 +9484,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 400 tests from 62 test suites ran. (28 ms total) +13: [==========] 400 tests from 62 test suites ran. (90 ms total) 13: [ PASSED ] 400 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/85 Test #13: UtilityUnitTests .......................... Passed 0.05 sec +13/85 Test #13: UtilityUnitTests .......................... Passed 0.18 sec test 14 Start 14: UtilityMpiUnitTests @@ -9464,15 +9500,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (26 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (5 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (6 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (19 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (46 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (7 ms total) +14: [==========] 2 tests from 1 test suite ran. (46 ms total) 14: [ PASSED ] 2 tests. -14/85 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec +14/85 Test #14: UtilityMpiUnitTests ....................... Passed 0.11 sec test 15 Start 15: GmxlibTests @@ -9483,21 +9519,21 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (24 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (4 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (7 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (8 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/6 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/7 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/9 @@ -9505,37 +9541,37 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (4 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (4 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (4 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (6 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 @@ -9549,35 +9585,35 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/32 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/33 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (6 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/34 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/35 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (6 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (5 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (6 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/44 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/45 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/46 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (5 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 @@ -9589,27 +9625,27 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/52 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/52 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/53 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (5 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/54 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (6 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (5 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (6 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/63 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (5 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/64 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/65 @@ -9617,16 +9653,16 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/66 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (7 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (6 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (16 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (200 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9634,19 +9670,19 @@ 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (0 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (6 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (8 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (17 ms total) +15: [==========] 78 tests from 2 test suites ran. (209 ms total) 15: [ PASSED ] 78 tests. -15/85 Test #15: GmxlibTests ............................... Passed 0.04 sec +15/85 Test #15: GmxlibTests ............................... Passed 0.28 sec test 16 Start 16: MdlibUnitTest @@ -9678,23 +9714,23 @@ 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew -16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (5 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (3 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (7 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -16: [----------] 6 tests from CalcvirTest (1 ms total) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (1 ms) +16: [----------] 6 tests from CalcvirTest (19 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (0 ms) +16: [ OK ] PrEbinTest.HandlesAverages (7 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (0 ms total) +16: [----------] 2 tests from PrEbinTest (7 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -9765,12 +9801,12 @@ 16: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 16: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 16: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) -16: [----------] 13 tests from UpdateGroupsTest (1 ms total) +16: [----------] 13 tests from UpdateGroupsTest (0 ms total) 16: 16: [----------] 1 test from UpdateGroupsCog 16: [ RUN ] UpdateGroupsCog.ComputesCogs -16: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) -16: [----------] 1 test from UpdateGroupsCog (0 ms total) +16: [ OK ] UpdateGroupsCog.ComputesCogs (6 ms) +16: [----------] 1 test from UpdateGroupsCog (6 ms total) 16: 16: [----------] 2 tests from WholeMoleculeTransform 16: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -9783,67 +9819,67 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (7 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (7 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (3 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (3 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (2 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (3 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (10 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (45 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (9 ms) -16: [----------] 14 tests from WithParameters/ConstraintsTest (25 ms total) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (52 ms) +16: [----------] 14 tests from WithParameters/ConstraintsTest (144 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (13 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (6 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (12 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) +16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (6 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (6 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (39 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (12 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (7 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (9 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (9 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (11 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (23 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (16 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (149 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9894,7 +9930,7 @@ 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) -16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (1 ms total) +16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) 16: 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 @@ -9978,38 +10014,38 @@ 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (8 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (3 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (6 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (5 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (12 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (11 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (7 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (5 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (5 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (21 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (4 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (79 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -10025,9 +10061,9 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 @@ -10043,15 +10079,15 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 @@ -10059,49 +10095,49 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (7 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (7 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 @@ -10109,19 +10145,19 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 @@ -10153,25 +10189,25 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (7 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 @@ -10197,7 +10233,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (7 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 @@ -10209,59 +10245,59 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (7 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (24 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (21 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (59 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (30 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (10 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 @@ -10292,7 +10328,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (16 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (341 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -10302,9 +10338,9 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 @@ -10324,9 +10360,9 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 @@ -10340,11 +10376,11 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 @@ -10354,7 +10390,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 @@ -10362,13 +10398,13 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 @@ -10376,13 +10412,13 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 @@ -10392,19 +10428,19 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (8 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (8 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 @@ -10436,41 +10472,41 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (12 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (17 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 @@ -10488,63 +10524,63 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (11 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (16 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (10 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (31 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 @@ -10575,7 +10611,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (15 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (323 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -10587,43 +10623,43 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (8 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (6 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (6 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (24 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 @@ -10633,57 +10669,57 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (6 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (5 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (7 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (8 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (7 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (7 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 @@ -10719,11 +10755,11 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 @@ -10733,33 +10769,33 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (7 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (7 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (7 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (7 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (11 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 @@ -10767,31 +10803,31 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (11 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (5 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 @@ -10807,7 +10843,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 @@ -10817,7 +10853,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 @@ -10858,7 +10894,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (15 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (303 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -10870,81 +10906,81 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (15 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (6 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (5 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (6 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (7 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (7 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (8 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (5 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 @@ -10952,23 +10988,23 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (5 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 (7 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 @@ -11002,15 +11038,15 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (14 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (8 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (5 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (9 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 @@ -11022,7 +11058,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 @@ -11042,73 +11078,73 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (45 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 @@ -11141,67 +11177,67 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (14 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (348 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (5 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (6 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (5 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (6 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (8 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 @@ -11219,13 +11255,13 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 @@ -11249,13 +11285,13 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (5 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (5 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1 @@ -11285,29 +11321,29 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (10 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 @@ -11315,81 +11351,81 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (8 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 @@ -11424,35 +11460,35 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (14 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (292 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (7 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (8 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (6 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 @@ -11460,7 +11496,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (5 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 @@ -11468,25 +11504,25 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (6 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (7 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 @@ -11496,49 +11532,49 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (7 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (8 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (9 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (9 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (5 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1 @@ -11570,111 +11606,111 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (5 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (8 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (7 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (7 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (5 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (16 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (6 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 @@ -11707,41 +11743,41 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (14 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (371 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (3 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (4 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (7 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (11 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (20 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (14 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (4 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (16 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) -16: [----------] 13 tests from WithParameters/SettleTest (8 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (11 ms) +16: [----------] 13 tests from WithParameters/SettleTest (96 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 999 tests from 25 test suites ran. (179 ms total) +16: [==========] 999 tests from 25 test suites ran. (2487 ms total) 16: [ PASSED ] 999 tests. -16/85 Test #16: MdlibUnitTest ............................. Passed 0.33 sec +16/85 Test #16: MdlibUnitTest ............................. Passed 3.32 sec test 17 Start 17: AwhTest @@ -11761,8 +11797,8 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (1 ms) -17: [----------] 1 test from BiasTest (1 ms total) +17: [ OK ] BiasTest.DetectsCovering (9 ms) +17: [----------] 1 test from BiasTest (9 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood @@ -11771,73 +11807,73 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (103 ms) +17: [ OK ] BiasSharingTest.SharingWorks (172 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (123 ms) -17: [----------] 2 tests from BiasSharingTest (227 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (359 ms) +17: [----------] 2 tests from BiasSharingTest (533 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (4 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy -17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (4 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (7 ms total) +17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (8 ms) +17: [----------] 2 tests from BiasFepLambdaStateTest (13 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (2 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (3 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (4 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (10 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (4 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (3 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (5 ms total) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (7 ms) +17: [----------] 8 tests from WithParameters/BiasTest (38 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 -17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) +17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (7 ms) 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 -17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -17: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) +17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (7 ms) +17: [----------] 2 tests from WithParameters/BiasStateTest (15 ms total) 17: 17: [----------] 1 test from WithParameters/UserInputTest 17: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 -17: [ OK ] WithParameters/UserInputTest.ParsesUser3DInput/0 (0 ms) -17: [----------] 1 test from WithParameters/UserInputTest (0 ms total) +17: [ OK ] WithParameters/UserInputTest.ParsesUser3DInput/0 (4 ms) +17: [----------] 1 test from WithParameters/UserInputTest (4 ms total) 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (15 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (43 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (15 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (29 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (11 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (20 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (15 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (59 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (20 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (124 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (9 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (40 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (44 ms total) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (54 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (348 ms total) +17: [==========] 27 tests from 10 test suites ran. (796 ms total) 17: [ PASSED ] 27 tests. -17/85 Test #17: AwhTest ................................... Passed 0.37 sec +17/85 Test #17: AwhTest ................................... Passed 0.87 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11850,8 +11886,8 @@ 18: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom -18: [ OK ] DensityFittingTest.SingleAtom (4 ms) -18: [----------] 2 tests from DensityFittingTest (4 ms total) +18: [ OK ] DensityFittingTest.SingleAtom (16 ms) +18: [----------] 2 tests from DensityFittingTest (16 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -11885,19 +11921,19 @@ 18: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 18: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 18: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup -18: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) +18: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (12 ms) 18: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 18: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 18: [ RUN ] DensityFittingOptionsTest.KvtToInternal 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) +18: [----------] 8 tests from DensityFittingOptionsTest (14 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (6 ms total) +18: [==========] 18 tests from 4 test suites ran. (31 ms total) 18: [ PASSED ] 18 tests. -18/85 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.03 sec +18/85 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.11 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -11912,8 +11948,8 @@ 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink -19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (4 ms) -19: [----------] 3 tests from QMMMInputGeneratorTest (4 ms total) +19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) +19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -11942,7 +11978,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -19: Setting the LD random seed to -11104779 +19: Setting the LD random seed to -1346438537 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11953,7 +11989,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (9 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (29 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11978,7 +12014,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -19: Setting the LD random seed to -298979394 +19: Setting the LD random seed to 1117552119 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11989,7 +12025,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (7 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (26 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -12014,7 +12050,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -19: Setting the LD random seed to -1365772301 +19: Setting the LD random seed to -1644549 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -12025,7 +12061,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (14 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -12050,7 +12086,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -19: Setting the LD random seed to -101017700 +19: Setting the LD random seed to 1055775855 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12070,7 +12106,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (24 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (70 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -12106,7 +12142,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -19: Setting the LD random seed to 1869577471 +19: Setting the LD random seed to -249561879 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12128,7 +12164,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (20 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (75 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12152,7 +12188,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -19: Setting the LD random seed to -1350992007 +19: Setting the LD random seed to -12648458 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12164,18 +12200,18 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (9 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (75 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (38 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (255 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters -19: [ OK ] QMMMOptionsTest.DefaultParameters (4 ms) +19: [ OK ] QMMMOptionsTest.DefaultParameters (0 ms) 19: [ RUN ] QMMMOptionsTest.OptionSetsActive 19: [ OK ] QMMMOptionsTest.OptionSetsActive (0 ms) 19: [ RUN ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive 19: [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 19: [ RUN ] QMMMOptionsTest.OutputDefaultValuesWhenActive -19: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (0 ms) +19: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (1 ms) 19: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup @@ -12185,8 +12221,8 @@ 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing -19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (5 ms total) +19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (5 ms) +19: [----------] 9 tests from QMMMOptionsTest (8 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -12199,9 +12235,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (86 ms total) +19: [==========] 21 tests from 5 test suites ran. (265 ms total) 19: [ PASSED ] 21 tests. -19/85 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.11 sec +19/85 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.31 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12235,7 +12271,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -20: Setting the LD random seed to -219160577 +20: Setting the LD random seed to -311083538 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12246,7 +12282,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (9 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (17 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12271,7 +12307,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -20: Setting the LD random seed to -21758638 +20: Setting the LD random seed to -155550355 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12282,7 +12318,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (14 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (32 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12307,7 +12343,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -20: Setting the LD random seed to 1845493381 +20: Setting the LD random seed to 1501523932 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12318,7 +12354,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (5 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (11 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12343,7 +12379,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -20: Setting the LD random seed to -63111177 +20: Setting the LD random seed to -406881025 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12354,8 +12390,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (9 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (38 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (28 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (90 ms total) 20: 20: [----------] 1 test from ColvarsTest 20: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows @@ -12395,7 +12431,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -20: Setting the LD random seed to -310404118 +20: Setting the LD random seed to -35734037 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12406,12 +12442,12 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (13 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (11 ms) 20: [----------] 5 tests from ColvarsOptionsTest (13 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot -20: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (0 ms) +20: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (1 ms) 20: [ RUN ] ColvarsForceProviderTest.SimpleInputs 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: @@ -12436,7 +12472,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -20: Setting the LD random seed to -1636838223 +20: Setting the LD random seed to 381681657 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12447,7 +12483,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (9 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (11 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12472,7 +12508,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -20: Setting the LD random seed to -34440193 +20: Setting the LD random seed to -1620594757 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12483,7 +12519,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (9 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (15 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12508,7 +12544,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -20: Setting the LD random seed to -58825 +20: Setting the LD random seed to 2137200895 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12519,7 +12555,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (57 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (169 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12544,7 +12580,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -20: Setting the LD random seed to -3310306 +20: Setting the LD random seed to 2045640082 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12564,13 +12600,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (61 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (138 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (188 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (385 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 15 tests from 4 test suites ran. (191 ms total) +20: [==========] 15 tests from 4 test suites ran. (489 ms total) 20: [ PASSED ] 15 tests. -20/85 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.22 sec +20/85 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.57 sec test 21 Start 21: AppliedForcesUnitTest @@ -12604,96 +12640,96 @@ 22: [ RUN ] Bond/ListedForcesTest.Ifunc/0 22: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/1 -22: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/1 (1 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/2 -22: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/2 (3 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/3 -22: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/3 (12 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/4 -22: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/4 (3 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/5 22: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/6 -22: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/6 (3 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/7 -22: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/7 (3 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/8 -22: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/8 (3 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/9 -22: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/9 (1 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/10 -22: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/10 (6 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/11 22: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/12 -22: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/12 (3 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/13 -22: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/13 (2 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/14 -22: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/14 (5 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/15 -22: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/15 (4 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/16 -22: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/16 (1 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/17 -22: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/17 (1 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/18 -22: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/18 (4 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/19 -22: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/19 (3 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/20 -22: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/20 (4 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/21 -22: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/21 (9 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/22 -22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (2 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/23 -22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (4 ms) -22: [----------] 24 tests from Bond/ListedForcesTest (9 ms total) +22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (1 ms) +22: [----------] 24 tests from Bond/ListedForcesTest (87 ms total) 22: 22: [----------] 33 tests from Angle/ListedForcesTest 22: [ RUN ] Angle/ListedForcesTest.Ifunc/0 -22: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/0 (6 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/1 -22: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/1 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/2 22: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/3 -22: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/3 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/4 -22: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/4 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/5 -22: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/5 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/6 22: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/7 -22: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/7 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/8 22: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/9 -22: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/9 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/10 -22: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/10 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/11 -22: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/11 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/12 -22: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/12 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/13 22: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/14 -22: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/14 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/15 22: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/16 -22: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/16 (7 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/17 22: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/18 -22: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/18 (7 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/19 -22: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/19 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/20 -22: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/20 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/21 22: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/22 @@ -12701,200 +12737,200 @@ 22: [ RUN ] Angle/ListedForcesTest.Ifunc/23 22: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/24 -22: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/24 (7 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/25 -22: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/25 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/26 22: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/27 -22: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/27 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/28 -22: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/28 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/29 22: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/30 22: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/31 -22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (3 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/32 -22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -22: [----------] 33 tests from Angle/ListedForcesTest (9 ms total) +22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (7 ms) +22: [----------] 33 tests from Angle/ListedForcesTest (102 ms total) 22: 22: [----------] 18 tests from Dihedral/ListedForcesTest 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (4 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (8 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (7 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (4 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (4 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Dihedral/ListedForcesTest (6 ms total) +22: [----------] 18 tests from Dihedral/ListedForcesTest (56 ms total) 22: 22: [----------] 12 tests from Polarize/ListedForcesTest 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (3 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (4 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (5 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 22: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (1 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 22: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (5 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 22: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (1 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (6 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (3 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 22: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from Polarize/ListedForcesTest (3 ms total) +22: [----------] 12 tests from Polarize/ListedForcesTest (35 ms total) 22: 22: [----------] 18 tests from Restraints/ListedForcesTest 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (4 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (2 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (5 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 22: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (1 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (6 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (1 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (6 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 22: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 22: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (1 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (2 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (2 ms) +22: [----------] 18 tests from Restraints/ListedForcesTest (54 ms total) 22: 22: [----------] 3 tests from BondZeroLength/ListedForcesTest 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/1 -22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (4 ms) 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 -22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) -22: [----------] 3 tests from BondZeroLength/ListedForcesTest (1 ms total) +22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (3 ms) +22: [----------] 3 tests from BondZeroLength/ListedForcesTest (8 ms total) 22: 22: [----------] 3 tests from AngleZero/ListedForcesTest 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/0 (1 ms) 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/1 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (6 ms) 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/2 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (0 ms) -22: [----------] 3 tests from AngleZero/ListedForcesTest (0 ms total) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (3 ms) +22: [----------] 3 tests from AngleZero/ListedForcesTest (12 ms total) 22: 22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (3 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (5 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (4 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (6 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/5 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (1 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (6 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (7 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (3 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/10 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (3 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (4 ms total) +22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (44 ms total) 22: 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (3 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (3 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (3 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (4 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (3 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (2 ms total) +22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (20 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 132 tests from 9 test suites ran. (43 ms total) +22: [==========] 132 tests from 9 test suites ran. (422 ms total) 22: [ PASSED ] 132 tests. -22/85 Test #22: ListedForcesTest .......................... Passed 0.08 sec +22/85 Test #22: ListedForcesTest .......................... Passed 0.51 sec test 23 Start 23: NbnxmTests @@ -12948,13 +12984,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (6 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (43 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (10 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (55 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (10 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (47 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (10 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (60 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -12984,86 +13020,86 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (9 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (58 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (10 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (56 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (6 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (51 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (7 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (70 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (5 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (56 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (6 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (75 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (6 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (41 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (7 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (61 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (23 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (16 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (9 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (20 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (39 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (14 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (22 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (25 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (21 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (17 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (10 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (23 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (10 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (12 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (13 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (15 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (8 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (14 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (8 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (16 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (8 ms) -23: [----------] 60 tests from NbnxmKernelTest (208 ms total) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (13 ms) +23: [----------] 60 tests from NbnxmKernelTest (1133 ms total) 23: 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 23: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -13073,9 +13109,9 @@ 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 80 tests from 3 test suites ran. (209 ms total) +23: [==========] 80 tests from 3 test suites ran. (1134 ms total) 23: [ PASSED ] 80 tests. -23/85 Test #23: NbnxmTests ................................ Passed 0.30 sec +23/85 Test #23: NbnxmTests ................................ Passed 1.54 sec test 24 Start 24: CommandLineUnitTests @@ -13086,33 +13122,33 @@ 24: [----------] Global test environment set-up. 24: [----------] 3 tests from CommandLineHelpModuleTest 24: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (4 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (9 ms) 24: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic -24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (6 ms) 24: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -24: [----------] 3 tests from CommandLineHelpModuleTest (5 ms total) +24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (4 ms) +24: [----------] 3 tests from CommandLineHelpModuleTest (20 ms total) 24: 24: [----------] 7 tests from CommandLineHelpWriterTest 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes -24: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (7 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 24: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions -24: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (6 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions -24: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (4 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups -24: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (4 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText -24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (3 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues -24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -24: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) +24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (1 ms) +24: [----------] 7 tests from CommandLineHelpWriterTest (28 ms total) 24: 24: [----------] 6 tests from CommandLineModuleManagerTest 24: [ RUN ] CommandLineModuleManagerTest.RunsModule -24: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) +24: [ OK ] CommandLineModuleManagerTest.RunsModule (3 ms) 24: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 24: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 24: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet @@ -13123,7 +13159,7 @@ 24: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 24: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 24: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) -24: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) +24: [----------] 6 tests from CommandLineModuleManagerTest (4 ms total) 24: 24: [----------] 13 tests from CommandLineParserTest 24: [ RUN ] CommandLineParserTest.HandlesSingleValues @@ -13139,7 +13175,7 @@ 24: [ RUN ] CommandLineParserTest.HandlesString 24: [ OK ] CommandLineParserTest.HandlesString (0 ms) 24: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues -24: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) +24: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (1 ms) 24: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 24: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 24: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers @@ -13151,8 +13187,8 @@ 24: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 24: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 24: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions -24: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (4 ms) -24: [----------] 13 tests from CommandLineParserTest (4 ms total) +24: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) +24: [----------] 13 tests from CommandLineParserTest (1 ms total) 24: 24: [----------] 6 tests from CommandLineProgramContextTest 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -13221,15 +13257,15 @@ 24: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 24: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (5 ms) +24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (17 ms) 24: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 24: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -24: [----------] 22 tests from ParseCommonArgsTest (7 ms total) +24: [----------] 22 tests from ParseCommonArgsTest (20 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 60 tests from 7 test suites ran. (20 ms total) +24: [==========] 60 tests from 7 test suites ran. (75 ms total) 24: [ PASSED ] 60 tests. -24/85 Test #24: CommandLineUnitTests ...................... Passed 0.05 sec +24/85 Test #24: CommandLineUnitTests ...................... Passed 0.15 sec test 25 Start 25: DomDecTests @@ -13265,7 +13301,7 @@ 25: [----------] Global test environment tear-down 25: [==========] 9 tests from 2 test suites ran. (0 ms total) 25: [ PASSED ] 9 tests. -25/85 Test #25: DomDecTests ............................... Passed 0.02 sec +25/85 Test #25: DomDecTests ............................... Passed 0.10 sec test 26 Start 26: DomDecMpiTests @@ -13276,19 +13312,19 @@ 26: [----------] Global test environment set-up. 26: [----------] 4 tests from HaloExchangeTest 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (3 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (43 ms) 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (3 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (68 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (27 ms) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (71 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (35 ms) -26: [----------] 4 tests from HaloExchangeTest (71 ms total) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (137 ms) +26: [----------] 4 tests from HaloExchangeTest (321 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 4 tests from 1 test suite ran. (71 ms total) +26: [==========] 4 tests from 1 test suite ran. (321 ms total) 26: [ PASSED ] 4 tests. -26/85 Test #26: DomDecMpiTests ............................ Passed 0.16 sec +26/85 Test #26: DomDecMpiTests ............................ Passed 0.69 sec test 27 Start 27: EwaldUnitTests @@ -13314,119 +13350,119 @@ 27: 27: [----------] 108 tests from Pme_SplineAndSpreadTest 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (68 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (7 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (18 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (26 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (21 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (6 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (15 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (10 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (15 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (8 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (16 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (6 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (6 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (27 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (23 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (10 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (16 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (11 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (14 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (30 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (14 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (43 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (7 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (16 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (22 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (17 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (33 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (13 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (16 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (13 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread @@ -13434,102 +13470,102 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (30 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (14 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (13 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (11 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (18 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (22 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (10 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (13 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (18 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (15 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (12 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (16 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (9 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (10 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (6 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (23 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (38 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (23 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (7 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (18 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (13 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (21 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (19 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (6 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (17 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (8 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (11 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (7 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (11 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) -27: [----------] 108 tests from Pme_SplineAndSpreadTest (268 ms total) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (28 ms) +27: [----------] 108 tests from Pme_SplineAndSpreadTest (1168 ms total) 27: 27: [----------] 64 tests from Pme_SolveTest 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13545,7 +13581,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (11 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13561,9 +13597,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (15 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -13577,7 +13613,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (14 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13593,9 +13629,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (12 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (12 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -13609,7 +13645,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (14 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13625,7 +13661,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (7 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13641,7 +13677,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (12 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13657,7 +13693,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (6 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13673,7 +13709,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (11 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13705,7 +13741,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (21 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13721,9 +13757,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (11 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -13737,7 +13773,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13753,7 +13789,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (15 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13769,7 +13805,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13785,10 +13821,10 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from Pme_SolveTest (34 ms total) +27: [----------] 64 tests from Pme_SolveTest (187 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13804,7 +13840,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (11 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13820,7 +13856,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (6 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13852,7 +13888,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (22 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13884,7 +13920,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (6 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13900,7 +13936,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13916,10 +13952,10 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (8 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (12 ms total) +27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (68 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13935,9 +13971,9 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (14 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (1 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -13967,7 +14003,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (12 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13983,9 +14019,9 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (4 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (6 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -14015,7 +14051,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (9 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -14031,7 +14067,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (11 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -14047,10 +14083,10 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (6 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (20 ms total) +27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (71 ms total) 27: 27: [----------] 64 tests from PmeDiffEps_SolveTest 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14066,9 +14102,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -14082,9 +14118,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (6 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -14098,7 +14134,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (10 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14114,7 +14150,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (7 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14146,7 +14182,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (9 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14162,9 +14198,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (11 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -14178,7 +14214,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (12 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14210,7 +14246,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (9 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14228,7 +14264,7 @@ 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -14242,9 +14278,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (5 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -14258,7 +14294,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (10 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14274,7 +14310,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (7 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14290,7 +14326,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (6 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14306,16 +14342,16 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from PmeDiffEps_SolveTest (37 ms total) +27: [----------] 64 tests from PmeDiffEps_SolveTest (122 ms total) 27: 27: [----------] 72 tests from Pme_GatherTest 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (8 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom @@ -14323,140 +14359,140 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (6 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (8 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (6 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (8 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (6 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (6 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (1 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (9 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (11 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (8 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (6 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (5 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (5 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (2 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (5 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (7 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (8 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (2 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (5 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (5 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (8 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (6 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (5 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom (4 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom (6 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (1 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -27: [----------] 72 tests from Pme_GatherTest (47 ms total) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (2 ms) +27: [----------] 72 tests from Pme_GatherTest (329 ms total) 27: 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -14469,61 +14505,61 @@ 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) +27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (3 ms total) 27: 27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (6 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (27 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (18 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (11 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (12 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (23 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (4 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (18 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (5 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (12 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (11 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (9 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (31 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (5 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (16 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (19 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (5 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (22 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (5 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (29 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (5 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (7 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (72 ms total) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (17 ms) +27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (312 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 407 tests from 9 test suites ran. (496 ms total) +27: [==========] 407 tests from 9 test suites ran. (2264 ms total) 27: [ PASSED ] 311 tests. 27: [ SKIPPED ] 96 tests, listed below: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14622,7 +14658,7 @@ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -27/85 Test #27: EwaldUnitTests ............................ Passed 0.60 sec +27/85 Test #27: EwaldUnitTests ............................ Passed 2.66 sec test 28 Start 28: FFTUnitTests @@ -14633,50 +14669,50 @@ 28: [----------] Global test environment set-up. 28: [----------] 2 tests from ManyFFTTest 28: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (8 ms) +28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (45 ms) 28: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (51 ms) -28: [----------] 2 tests from ManyFFTTest (60 ms total) +28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (193 ms) +28: [----------] 2 tests from ManyFFTTest (239 ms total) 28: 28: [----------] 1 test from FFTTest 28: [ RUN ] FFTTest.Real2DLength18_15Test -28: [ OK ] FFTTest.Real2DLength18_15Test (10 ms) -28: [----------] 1 test from FFTTest (10 ms total) +28: [ OK ] FFTTest.Real2DLength18_15Test (39 ms) +28: [----------] 1 test from FFTTest (65 ms total) 28: 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (1 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (6 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (12 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (8 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (15 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (16 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (5 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (8 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (4 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (22 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (48 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (32 ms) -28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (82 ms total) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (81 ms) +28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (195 ms total) 28: 28: [----------] 2 tests from Works/ParameterizedFFTTest3D 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (5 ms) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (2 ms) 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) -28: [----------] 2 tests from Works/ParameterizedFFTTest3D (7 ms total) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (11 ms) +28: [----------] 2 tests from Works/ParameterizedFFTTest3D (13 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 15 tests from 4 test suites ran. (160 ms total) +28: [==========] 15 tests from 4 test suites ran. (513 ms total) 28: [ PASSED ] 15 tests. -28/85 Test #28: FFTUnitTests .............................. Passed 0.23 sec +28/85 Test #28: FFTUnitTests .............................. Passed 0.90 sec test 29 Start 29: GpuUtilsUnitTests @@ -14882,7 +14918,7 @@ 29: [----------] Global test environment tear-down 29: [==========] 64 tests from 22 test suites ran. (1 ms total) 29: [ PASSED ] 64 tests. -29/85 Test #29: GpuUtilsUnitTests ......................... Passed 0.09 sec +29/85 Test #29: GpuUtilsUnitTests ......................... Passed 0.30 sec test 30 Start 30: HardwareUnitTests @@ -14893,19 +14929,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 1 test from CpuInfoTest 30: [ RUN ] CpuInfoTest.SupportLevel -30: [ OK ] CpuInfoTest.SupportLevel (12 ms) -30: [----------] 1 test from CpuInfoTest (12 ms total) +30: [ OK ] CpuInfoTest.SupportLevel (78 ms) +30: [----------] 1 test from CpuInfoTest (78 ms total) 30: 30: [----------] 4 tests from HardwareTopologyTest 30: [ RUN ] HardwareTopologyTest.Execute -30: [ OK ] HardwareTopologyTest.Execute (36 ms) +30: [ OK ] HardwareTopologyTest.Execute (253 ms) 30: [ RUN ] HardwareTopologyTest.HwlocExecute -30: [ OK ] HardwareTopologyTest.HwlocExecute (47 ms) +30: [ OK ] HardwareTopologyTest.HwlocExecute (243 ms) 30: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (48 ms) +30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (240 ms) 30: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (46 ms) -30: [----------] 4 tests from HardwareTopologyTest (179 ms total) +30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (258 ms) +30: [----------] 4 tests from HardwareTopologyTest (996 ms total) 30: 30: [----------] 1 test from DevicesManagerTest 30: [ RUN ] DevicesManagerTest.Serialization @@ -14914,56 +14950,56 @@ 30: 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (38 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (4 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (3 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (3 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (9 ms total) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (4 ms) +30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (55 ms total) 30: 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (29 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (5 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (14 ms) +30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (51 ms total) 30: 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (8 ms) 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (6 ms total) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (22 ms) +30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (31 ms total) 30: 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) +30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (119 ms) +30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (120 ms total) 30: 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (6 ms) -30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (6 ms total) +30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (175 ms) +30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (176 ms total) 30: 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 30: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (7 ms) -30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (7 ms total) +30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (231 ms) +30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (232 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 21 tests from 9 test suites ran. (232 ms total) +30: [==========] 21 tests from 9 test suites ran. (1742 ms total) 30: [ PASSED ] 21 tests. -30/85 Test #30: HardwareUnitTests ......................... Passed 0.26 sec +30/85 Test #30: HardwareUnitTests ......................... Passed 1.81 sec test 31 Start 31: MathUnitTests @@ -15050,7 +15086,7 @@ 31: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 31: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch -31: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) +31: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (8 ms) 31: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 31: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 31: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect @@ -15060,20 +15096,20 @@ 31: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 31: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect -31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) +31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (4 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (32 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (101 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (28 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (89 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (10 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (5 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationCorrect 31: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 31: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -31: [----------] 14 tests from DensitySimilarityTest (69 ms total) +31: [----------] 14 tests from DensitySimilarityTest (218 ms total) 31: 31: [----------] 6 tests from StructureSimilarityTest 31: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -15113,46 +15149,46 @@ 31: [ RUN ] FunctionTest.StaticLog2 31: [ OK ] FunctionTest.StaticLog2 (0 ms) 31: [ RUN ] FunctionTest.Log2I32Bit -31: [ OK ] FunctionTest.Log2I32Bit (0 ms) +31: [ OK ] FunctionTest.Log2I32Bit (5 ms) 31: [ RUN ] FunctionTest.Log2I64Bit -31: [ OK ] FunctionTest.Log2I64Bit (0 ms) +31: [ OK ] FunctionTest.Log2I64Bit (2 ms) 31: [ RUN ] FunctionTest.GreatestCommonDivisor 31: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 31: [ RUN ] FunctionTest.InvsqrtFloat -31: [ OK ] FunctionTest.InvsqrtFloat (0 ms) +31: [ OK ] FunctionTest.InvsqrtFloat (4 ms) 31: [ RUN ] FunctionTest.InvsqrtDouble -31: [ OK ] FunctionTest.InvsqrtDouble (0 ms) +31: [ OK ] FunctionTest.InvsqrtDouble (4 ms) 31: [ RUN ] FunctionTest.InvsqrtInteger -31: [ OK ] FunctionTest.InvsqrtInteger (0 ms) +31: [ OK ] FunctionTest.InvsqrtInteger (3 ms) 31: [ RUN ] FunctionTest.InvcbrtFloat 31: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 31: [ RUN ] FunctionTest.InvcbrtDouble -31: [ OK ] FunctionTest.InvcbrtDouble (0 ms) +31: [ OK ] FunctionTest.InvcbrtDouble (1 ms) 31: [ RUN ] FunctionTest.InvcbrtInteger -31: [ OK ] FunctionTest.InvcbrtInteger (0 ms) +31: [ OK ] FunctionTest.InvcbrtInteger (6 ms) 31: [ RUN ] FunctionTest.SixthrootFloat 31: [ OK ] FunctionTest.SixthrootFloat (0 ms) 31: [ RUN ] FunctionTest.SixthrootDouble 31: [ OK ] FunctionTest.SixthrootDouble (0 ms) 31: [ RUN ] FunctionTest.SixthrootInteger -31: [ OK ] FunctionTest.SixthrootInteger (0 ms) +31: [ OK ] FunctionTest.SixthrootInteger (6 ms) 31: [ RUN ] FunctionTest.InvsixthrootFloat 31: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 31: [ RUN ] FunctionTest.InvsixthrootDouble 31: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 31: [ RUN ] FunctionTest.InvsixthrootInteger -31: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) +31: [ OK ] FunctionTest.InvsixthrootInteger (7 ms) 31: [ RUN ] FunctionTest.Powers 31: [ OK ] FunctionTest.Powers (0 ms) 31: [ RUN ] FunctionTest.ErfInvFloat 31: [ OK ] FunctionTest.ErfInvFloat (0 ms) 31: [ RUN ] FunctionTest.ErfInvDouble -31: [ OK ] FunctionTest.ErfInvDouble (0 ms) +31: [ OK ] FunctionTest.ErfInvDouble (1 ms) 31: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 31: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 31: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 31: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -31: [----------] 21 tests from FunctionTest (1 ms total) +31: [----------] 21 tests from FunctionTest (48 ms total) 31: 31: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 31: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -15192,8 +15228,8 @@ 31: [ RUN ] GaussianOn1DLattice.complementaryAmplitudesSumToZero 31: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 31: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange -31: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (2 ms) -31: [----------] 4 tests from GaussianOn1DLattice (2 ms total) +31: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) +31: [----------] 4 tests from GaussianOn1DLattice (0 ms total) 31: 31: [----------] 9 tests from GaussTransformTest 31: [ RUN ] GaussTransformTest.isZeroUponConstruction @@ -15214,7 +15250,7 @@ 31: [ OK ] GaussTransformTest.centerGaussianInCubeHasExpectedValues (0 ms) 31: [ RUN ] GaussTransformTest.view 31: [ OK ] GaussTransformTest.view (0 ms) -31: [----------] 9 tests from GaussTransformTest (1 ms total) +31: [----------] 9 tests from GaussTransformTest (0 ms total) 31: 31: [----------] 3 tests from DensityFittingForce 31: [ RUN ] DensityFittingForce.isZeroWhenMatchingDensity @@ -15267,7 +15303,7 @@ 31: [ OK ] MatrixTest.IdentityMatrix (0 ms) 31: [ RUN ] MatrixTest.MatrixVectorMultiplication 31: [ OK ] MatrixTest.MatrixVectorMultiplication (0 ms) -31: [----------] 17 tests from MatrixTest (2 ms total) +31: [----------] 17 tests from MatrixTest (0 ms total) 31: 31: [----------] 25 tests from MultiDimArrayTest 31: [ RUN ] MultiDimArrayTest.canConstructAndFillStatic @@ -15320,7 +15356,7 @@ 31: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 31: [ RUN ] MultiDimArrayTest.constViewConstEnd 31: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) -31: [----------] 25 tests from MultiDimArrayTest (3 ms total) +31: [----------] 25 tests from MultiDimArrayTest (0 ms total) 31: 31: [----------] 4 tests from MultiDimArrayToMdSpanTest 31: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan @@ -15352,7 +15388,7 @@ 31: [ OK ] NelderMeadSimplexTest.ShrinkSimplexPointsExceptBest (0 ms) 31: [ RUN ] NelderMeadSimplexTest.OrientedLength 31: [ OK ] NelderMeadSimplexTest.OrientedLength (0 ms) -31: [----------] 9 tests from NelderMeadSimplexTest (1 ms total) +31: [----------] 9 tests from NelderMeadSimplexTest (0 ms total) 31: 31: [----------] 2 tests from NelderMead 31: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly @@ -15695,9 +15731,9 @@ 31: [----------] 40 tests from RVecTest (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 304 tests from 38 test suites ran. (90 ms total) +31: [==========] 304 tests from 38 test suites ran. (270 ms total) 31: [ PASSED ] 304 tests. -31/85 Test #31: MathUnitTests ............................. Passed 0.13 sec +31/85 Test #31: MathUnitTests ............................. Passed 0.35 sec test 32 Start 32: MdrunUtilityUnitTests @@ -15746,20 +15782,20 @@ 32: NOTE: Affinity setting failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (6 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (45 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (11 ms) 32: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -32: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) +32: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (19 ms) 32: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 32: NOTE: Affinity setting for 1/2 threads failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -32: [----------] 17 tests from ThreadAffinityTest (13 ms total) +32: [----------] 17 tests from ThreadAffinityTest (80 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 2 test suites ran. (13 ms total) +32: [==========] 21 tests from 2 test suites ran. (80 ms total) 32: [ PASSED ] 21 tests. -32/85 Test #32: MdrunUtilityUnitTests ..................... Passed 0.04 sec +32/85 Test #32: MdrunUtilityUnitTests ..................... Passed 0.15 sec test 33 Start 33: MdrunUtilityMpiUnitTests @@ -15770,40 +15806,40 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from ThreadAffinityMultiRankTest 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (6 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (261 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (14 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (183 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (8 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (186 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (3 ms) +33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (143 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (8 ms) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (287 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (7 ms) -33: [----------] 6 tests from ThreadAffinityMultiRankTest (50 ms total) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (87 ms) +33: [----------] 6 tests from ThreadAffinityMultiRankTest (1151 ms total) 33: 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (4 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (79 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (3 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (176 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (3 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (171 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (7 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (135 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (12 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (203 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (4 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (167 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (3 ms) -33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (40 ms total) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (82 ms) +33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (1018 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 13 tests from 2 test suites ran. (90 ms total) +33: [==========] 13 tests from 2 test suites ran. (2169 ms total) 33: [ PASSED ] 13 tests. -33/85 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.12 sec +33/85 Test #33: MdrunUtilityMpiUnitTests .................. Passed 2.25 sec test 34 Start 34: MDSpanTests @@ -15900,7 +15936,7 @@ 34: [----------] Global test environment tear-down 34: [==========] 32 tests from 7 test suites ran. (0 ms total) 34: [ PASSED ] 32 tests. -34/85 Test #34: MDSpanTests ............................... Passed 0.03 sec +34/85 Test #34: MDSpanTests ............................... Passed 0.05 sec test 35 Start 35: MdtypesUnitTest @@ -15933,10 +15969,10 @@ 35: 35: [----------] 2 tests from CheckpointDataTest 35: [ RUN ] CheckpointDataTest.SingleDataTest -35: [ OK ] CheckpointDataTest.SingleDataTest (11 ms) +35: [ OK ] CheckpointDataTest.SingleDataTest (24 ms) 35: [ RUN ] CheckpointDataTest.MultiDataTest -35: [ OK ] CheckpointDataTest.MultiDataTest (66 ms) -35: [----------] 2 tests from CheckpointDataTest (77 ms total) +35: [ OK ] CheckpointDataTest.MultiDataTest (268 ms) +35: [----------] 2 tests from CheckpointDataTest (293 ms total) 35: 35: [----------] 7 tests from ForceBuffers 35: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -16089,7 +16125,7 @@ 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 35: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) +35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total) 35: 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 35: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -16125,9 +16161,9 @@ 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 97 tests from 7 test suites ran. (78 ms total) +35: [==========] 97 tests from 7 test suites ran. (296 ms total) 35: [ PASSED ] 97 tests. -35/85 Test #35: MdtypesUnitTest ........................... Passed 0.11 sec +35/85 Test #35: MdtypesUnitTest ........................... Passed 0.37 sec test 36 Start 36: OnlineHelpUnitTests @@ -16142,14 +16178,14 @@ 36: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 36: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 36: [ RUN ] TextTableFormatterTest.HandlesIndentation -36: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesIndentation (16 ms) 36: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 36: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 36: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 36: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 36: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 36: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -36: [----------] 6 tests from TextTableFormatterTest (0 ms total) +36: [----------] 6 tests from TextTableFormatterTest (17 ms total) 36: 36: [----------] 3 tests from HelpManagerTest 36: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -16183,19 +16219,19 @@ 36: [ RUN ] HelpWriterContextTest.FormatsBulletList 36: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList -36: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (9 ms) 36: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 36: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsGridTable 36: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsTitles 36: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -36: [----------] 11 tests from HelpWriterContextTest (1 ms total) +36: [----------] 11 tests from HelpWriterContextTest (11 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 4 test suites ran. (2 ms total) +36: [==========] 22 tests from 4 test suites ran. (30 ms total) 36: [ PASSED ] 22 tests. -36/85 Test #36: OnlineHelpUnitTests ....................... Passed 0.02 sec +36/85 Test #36: OnlineHelpUnitTests ....................... Passed 0.19 sec test 37 Start 37: OptionsUnitTests @@ -16421,7 +16457,7 @@ 37: [ OK ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources (0 ms) 37: [ RUN ] TimeUnitBehaviorTest.TimeUnitOptionWorks 37: [ OK ] TimeUnitBehaviorTest.TimeUnitOptionWorks (0 ms) -37: [----------] 4 tests from TimeUnitBehaviorTest (0 ms total) +37: [----------] 4 tests from TimeUnitBehaviorTest (4 ms total) 37: 37: [----------] 2 tests from TreeValueSupportAssignTest 37: [ RUN ] TreeValueSupportAssignTest.AssignsFromTree @@ -16450,18 +16486,18 @@ 37: 37: [----------] 6 tests from TreeValueSupportAdjustTest 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (4 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (3 ms) 37: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues -37: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (3 ms) 37: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 37: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 37: [ RUN ] TreeValueSupportAdjustTest.OrdersValues -37: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -37: [----------] 6 tests from TreeValueSupportAdjustTest (4 ms total) +37: [ OK ] TreeValueSupportAdjustTest.OrdersValues (3 ms) +37: [----------] 6 tests from TreeValueSupportAdjustTest (11 ms total) 37: 37: [----------] 7 tests from TreeValueSupportTest 37: [ RUN ] TreeValueSupportTest.SupportsBooleanOption @@ -16471,19 +16507,19 @@ 37: [ RUN ] TreeValueSupportTest.SupportsInt64Option 37: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsStringOption -37: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsStringOption (3 ms) 37: [ RUN ] TreeValueSupportTest.SupportsFloatOption -37: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsFloatOption (3 ms) 37: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsEnumOption -37: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -37: [----------] 7 tests from TreeValueSupportTest (0 ms total) +37: [ OK ] TreeValueSupportTest.SupportsEnumOption (3 ms) +37: [----------] 7 tests from TreeValueSupportTest (12 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 111 tests from 18 test suites ran. (7 ms total) +37: [==========] 111 tests from 18 test suites ran. (30 ms total) 37: [ PASSED ] 111 tests. -37/85 Test #37: OptionsUnitTests .......................... Passed 0.03 sec +37/85 Test #37: OptionsUnitTests .......................... Passed 0.06 sec test 38 Start 38: PbcutilUnitTest @@ -16506,7 +16542,7 @@ 38: 38: [----------] 5 tests from PbcTest 38: [ RUN ] PbcTest.CalcShiftsWorks -38: [ OK ] PbcTest.CalcShiftsWorks (0 ms) +38: [ OK ] PbcTest.CalcShiftsWorks (2 ms) 38: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 38: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 38: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox @@ -16515,7 +16551,7 @@ 38: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 38: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 38: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) -38: [----------] 5 tests from PbcTest (0 ms total) +38: [----------] 5 tests from PbcTest (2 ms total) 38: 38: [----------] 2 tests from PbcEnumsTest 38: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect @@ -16526,65 +16562,65 @@ 38: 38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (4 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (2 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (2 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (2 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (7 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (14 ms total) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (1 ms) +38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (55 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 37 tests from 5 test suites ran. (15 ms total) +38: [==========] 37 tests from 5 test suites ran. (58 ms total) 38: [ PASSED ] 37 tests. -38/85 Test #38: PbcutilUnitTest ........................... Passed 0.04 sec +38/85 Test #38: PbcutilUnitTest ........................... Passed 0.11 sec test 39 Start 39: RandomUnitTests @@ -16602,18 +16638,18 @@ 39: [ OK ] ExponentialDistributionTest.Reset (0 ms) 39: [ RUN ] ExponentialDistributionTest.AltParam 39: [ OK ] ExponentialDistributionTest.AltParam (0 ms) -39: [----------] 4 tests from ExponentialDistributionTest (4 ms total) +39: [----------] 4 tests from ExponentialDistributionTest (0 ms total) 39: 39: [----------] 4 tests from GammaDistributionTest 39: [ RUN ] GammaDistributionTest.Output -39: [ OK ] GammaDistributionTest.Output (0 ms) +39: [ OK ] GammaDistributionTest.Output (6 ms) 39: [ RUN ] GammaDistributionTest.Logical 39: [ OK ] GammaDistributionTest.Logical (0 ms) 39: [ RUN ] GammaDistributionTest.Reset 39: [ OK ] GammaDistributionTest.Reset (0 ms) 39: [ RUN ] GammaDistributionTest.AltParam 39: [ OK ] GammaDistributionTest.AltParam (0 ms) -39: [----------] 4 tests from GammaDistributionTest (0 ms total) +39: [----------] 4 tests from GammaDistributionTest (7 ms total) 39: 39: [----------] 4 tests from NormalDistributionTest 39: [ RUN ] NormalDistributionTest.Output @@ -16633,9 +16669,9 @@ 39: 39: [----------] 6 tests from TabulatedNormalDistributionTest 39: [ RUN ] TabulatedNormalDistributionTest.Output14 -39: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) +39: [ OK ] TabulatedNormalDistributionTest.Output14 (1 ms) 39: [ RUN ] TabulatedNormalDistributionTest.Output16 -39: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) +39: [ OK ] TabulatedNormalDistributionTest.Output16 (6 ms) 39: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 39: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.Logical @@ -16644,7 +16680,7 @@ 39: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.AltParam 39: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) -39: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) +39: [----------] 6 tests from TabulatedNormalDistributionTest (7 ms total) 39: 39: [----------] 1 test from TabulatedNormalDistributionTableTest 39: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties @@ -16655,7 +16691,7 @@ 39: [ RUN ] ThreeFry2x64Test.Logical 39: [ OK ] ThreeFry2x64Test.Logical (0 ms) 39: [ RUN ] ThreeFry2x64Test.InternalCounterSequence -39: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) +39: [ OK ] ThreeFry2x64Test.InternalCounterSequence (2 ms) 39: [ RUN ] ThreeFry2x64Test.Reseed 39: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 39: [ RUN ] ThreeFry2x64Test.Discard @@ -16664,7 +16700,7 @@ 39: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 39: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 39: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) -39: [----------] 6 tests from ThreeFry2x64Test (0 ms total) +39: [----------] 6 tests from ThreeFry2x64Test (2 ms total) 39: 39: [----------] 4 tests from UniformIntDistributionTest 39: [ RUN ] UniformIntDistributionTest.Output @@ -16679,7 +16715,7 @@ 39: 39: [----------] 5 tests from UniformRealDistributionTest 39: [ RUN ] UniformRealDistributionTest.GenerateCanonical -39: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) +39: [ OK ] UniformRealDistributionTest.GenerateCanonical (2 ms) 39: [ RUN ] UniformRealDistributionTest.Output 39: [ OK ] UniformRealDistributionTest.Output (0 ms) 39: [ RUN ] UniformRealDistributionTest.Logical @@ -16688,15 +16724,15 @@ 39: [ OK ] UniformRealDistributionTest.Reset (0 ms) 39: [ RUN ] UniformRealDistributionTest.AltParam 39: [ OK ] UniformRealDistributionTest.AltParam (0 ms) -39: [----------] 5 tests from UniformRealDistributionTest (0 ms total) +39: [----------] 5 tests from UniformRealDistributionTest (2 ms total) 39: 39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (2 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (7 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 @@ -16704,17 +16740,17 @@ 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (6 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) -39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) +39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (18 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 44 tests from 10 test suites ran. (6 ms total) +39: [==========] 44 tests from 10 test suites ran. (40 ms total) 39: [ PASSED ] 44 tests. -39/85 Test #39: RandomUnitTests ........................... Passed 0.03 sec +39/85 Test #39: RandomUnitTests ........................... Passed 0.10 sec test 40 Start 40: RestraintTests @@ -16731,7 +16767,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 1 test from 1 test suite ran. (0 ms total) 40: [ PASSED ] 1 test. -40/85 Test #40: RestraintTests ............................ Passed 0.02 sec +40/85 Test #40: RestraintTests ............................ Passed 0.11 sec test 41 Start 41: TableUnitTests @@ -16742,54 +16778,54 @@ 41: [----------] Global test environment set-up. 41: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 41: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (2 ms) 41: [ RUN ] SplineTableTest/0.Sinc 41: [ OK ] SplineTableTest/0.Sinc (0 ms) 41: [ RUN ] SplineTableTest/0.LJ12 -41: [ OK ] SplineTableTest/0.LJ12 (17 ms) +41: [ OK ] SplineTableTest/0.LJ12 (14 ms) 41: [ RUN ] SplineTableTest/0.PmeCorrection -41: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +41: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 41: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/0.TwoFunctions -41: [ OK ] SplineTableTest/0.TwoFunctions (33 ms) +41: [ OK ] SplineTableTest/0.TwoFunctions (28 ms) 41: [ RUN ] SplineTableTest/0.ThreeFunctions -41: [ OK ] SplineTableTest/0.ThreeFunctions (34 ms) +41: [ OK ] SplineTableTest/0.ThreeFunctions (33 ms) 41: [ RUN ] SplineTableTest/0.Simd -41: [ OK ] SplineTableTest/0.Simd (3 ms) +41: [ OK ] SplineTableTest/0.Simd (8 ms) 41: [ RUN ] SplineTableTest/0.SimdTwoFunctions -41: [ OK ] SplineTableTest/0.SimdTwoFunctions (32 ms) -41: [----------] 10 tests from SplineTableTest/0 (124 ms total) +41: [ OK ] SplineTableTest/0.SimdTwoFunctions (95 ms) +41: [----------] 10 tests from SplineTableTest/0 (184 ms total) 41: 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 41: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) +41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 41: [ RUN ] SplineTableTest/1.Sinc 41: [ OK ] SplineTableTest/1.Sinc (0 ms) 41: [ RUN ] SplineTableTest/1.LJ12 41: [ OK ] SplineTableTest/1.LJ12 (1 ms) 41: [ RUN ] SplineTableTest/1.PmeCorrection -41: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) +41: [ OK ] SplineTableTest/1.PmeCorrection (33 ms) 41: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/1.TwoFunctions -41: [ OK ] SplineTableTest/1.TwoFunctions (2 ms) +41: [ OK ] SplineTableTest/1.TwoFunctions (19 ms) 41: [ RUN ] SplineTableTest/1.ThreeFunctions -41: [ OK ] SplineTableTest/1.ThreeFunctions (2 ms) +41: [ OK ] SplineTableTest/1.ThreeFunctions (28 ms) 41: [ RUN ] SplineTableTest/1.Simd -41: [ OK ] SplineTableTest/1.Simd (0 ms) +41: [ OK ] SplineTableTest/1.Simd (1 ms) 41: [ RUN ] SplineTableTest/1.SimdTwoFunctions -41: [ OK ] SplineTableTest/1.SimdTwoFunctions (2 ms) -41: [----------] 10 tests from SplineTableTest/1 (25 ms total) +41: [ OK ] SplineTableTest/1.SimdTwoFunctions (23 ms) +41: [----------] 10 tests from SplineTableTest/1 (111 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 20 tests from 2 test suites ran. (150 ms total) +41: [==========] 20 tests from 2 test suites ran. (296 ms total) 41: [ PASSED ] 20 tests. -41/85 Test #41: TableUnitTests ............................ Passed 0.17 sec +41/85 Test #41: TableUnitTests ............................ Passed 0.35 sec test 42 Start 42: TaskAssignmentUnitTests @@ -16811,9 +16847,9 @@ 42: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 3 tests from 2 test suites ran. (0 ms total) +42: [==========] 3 tests from 2 test suites ran. (20 ms total) 42: [ PASSED ] 3 tests. -42/85 Test #42: TaskAssignmentUnitTests ................... Passed 0.03 sec +42/85 Test #42: TaskAssignmentUnitTests ................... Passed 0.13 sec test 43 Start 43: GmxTimingTests @@ -16832,15 +16868,15 @@ 43: [ RUN ] TimingTest.SubElementNoCountingWorks 43: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 43: [ RUN ] TimingTest.RunWallCycle -43: [ OK ] TimingTest.RunWallCycle (1 ms) +43: [ OK ] TimingTest.RunWallCycle (4 ms) 43: [ RUN ] TimingTest.RunWallCycleSub 43: [ OK ] TimingTest.RunWallCycleSub (0 ms) -43: [----------] 6 tests from TimingTest (1 ms total) +43: [----------] 6 tests from TimingTest (5 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 6 tests from 1 test suite ran. (1 ms total) +43: [==========] 6 tests from 1 test suite ran. (5 ms total) 43: [ PASSED ] 6 tests. -43/85 Test #43: GmxTimingTests ............................ Passed 0.02 sec +43/85 Test #43: GmxTimingTests ............................ Passed 0.09 sec test 44 Start 44: TopologyTest @@ -16894,7 +16930,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (12 ms) +44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (6 ms) 44: [ RUN ] IndexTest.WriteIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -16906,7 +16942,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteIndexWorks (2 ms) +44: [ OK ] IndexTest.WriteIndexWorks (3 ms) 44: [ RUN ] IndexTest.WriteAndReadIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -16918,8 +16954,8 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteAndReadIndexWorks (7 ms) -44: [----------] 3 tests from IndexTest (22 ms total) +44: [ OK ] IndexTest.WriteAndReadIndexWorks (3 ms) +44: [----------] 3 tests from IndexTest (13 ms total) 44: 44: [----------] 4 tests from MtopTest 44: [ RUN ] MtopTest.RangeBasedLoop @@ -16947,7 +16983,7 @@ 44: [ RUN ] StringTableTest.CanAccessWithBracket 44: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 44: [ RUN ] StringTableTest.ThrowsOutOfRange -44: [ OK ] StringTableTest.ThrowsOutOfRange (4 ms) +44: [ OK ] StringTableTest.ThrowsOutOfRange (2 ms) 44: [ RUN ] StringTableTest.StringCompareIsCorrect 44: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 44: [ RUN ] StringTableTest.AddTwoDistinctEntries @@ -16966,7 +17002,7 @@ 44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 44: [ RUN ] StringTableTest.CanCopyToLegacyTable 44: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -44: [----------] 13 tests from StringTableTest (6 ms total) +44: [----------] 13 tests from StringTableTest (9 ms total) 44: 44: [----------] 6 tests from LegacySymtabTest 44: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -17106,7 +17142,7 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (4 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 @@ -17166,62 +17202,62 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (4 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (1 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (5 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (7 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (21 ms total) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (3 ms) +44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (82 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 153 tests from 10 test suites ran. (51 ms total) +44: [==========] 153 tests from 10 test suites ran. (106 ms total) 44: [ PASSED ] 153 tests. 44: 44: YOU HAVE 1 DISABLED TEST 44: -44/85 Test #44: TopologyTest .............................. Passed 0.08 sec +44/85 Test #44: TopologyTest .............................. Passed 0.26 sec test 45 Start 45: PullTest @@ -17242,7 +17278,7 @@ 45: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 45: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 45: [ RUN ] PullTest.TransformationCoordSimple -45: [ OK ] PullTest.TransformationCoordSimple (0 ms) +45: [ OK ] PullTest.TransformationCoordSimple (8 ms) 45: [ RUN ] PullTest.TransformationCoordAdvanced 45: [ OK ] PullTest.TransformationCoordAdvanced (0 ms) 45: [ RUN ] PullTest.TransformationCoordTime @@ -17251,12 +17287,12 @@ 45: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 45: [ RUN ] PullTest.TransformationCoordDummyExpression 45: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -45: [----------] 10 tests from PullTest (0 ms total) +45: [----------] 10 tests from PullTest (9 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 10 tests from 1 test suite ran. (0 ms total) +45: [==========] 10 tests from 1 test suite ran. (9 ms total) 45: [ PASSED ] 10 tests. -45/85 Test #45: PullTest .................................. Passed 0.02 sec +45/85 Test #45: PullTest .................................. Passed 0.05 sec test 46 Start 46: SimdUnitTests @@ -17659,39 +17695,39 @@ 46: [ RUN ] SimdMathTest.sqrtUnsafe 46: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 46: [ RUN ] SimdMathTest.inv -46: [ OK ] SimdMathTest.inv (6 ms) +46: [ OK ] SimdMathTest.inv (2 ms) 46: [ RUN ] SimdMathTest.maskzInv 46: [ OK ] SimdMathTest.maskzInv (0 ms) 46: [ RUN ] SimdMathTest.cbrt 46: [ OK ] SimdMathTest.cbrt (0 ms) 46: [ RUN ] SimdMathTest.invcbrt -46: [ OK ] SimdMathTest.invcbrt (1 ms) +46: [ OK ] SimdMathTest.invcbrt (2 ms) 46: [ RUN ] SimdMathTest.log2 46: [ OK ] SimdMathTest.log2 (0 ms) 46: [ RUN ] SimdMathTest.log 46: [ OK ] SimdMathTest.log (0 ms) 46: [ RUN ] SimdMathTest.exp2 -46: [ OK ] SimdMathTest.exp2 (5 ms) +46: [ OK ] SimdMathTest.exp2 (1 ms) 46: [ RUN ] SimdMathTest.exp2Unsafe 46: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 46: [ RUN ] SimdMathTest.exp -46: [ OK ] SimdMathTest.exp (1 ms) +46: [ OK ] SimdMathTest.exp (2 ms) 46: [ RUN ] SimdMathTest.expUnsafe 46: [ OK ] SimdMathTest.expUnsafe (0 ms) 46: [ RUN ] SimdMathTest.pow 46: [ OK ] SimdMathTest.pow (0 ms) 46: [ RUN ] SimdMathTest.powUnsafe -46: [ OK ] SimdMathTest.powUnsafe (0 ms) +46: [ OK ] SimdMathTest.powUnsafe (2 ms) 46: [ RUN ] SimdMathTest.erf -46: [ OK ] SimdMathTest.erf (4 ms) +46: [ OK ] SimdMathTest.erf (1 ms) 46: [ RUN ] SimdMathTest.erfc -46: [ OK ] SimdMathTest.erfc (0 ms) +46: [ OK ] SimdMathTest.erfc (1 ms) 46: [ RUN ] SimdMathTest.sin 46: [ OK ] SimdMathTest.sin (1 ms) 46: [ RUN ] SimdMathTest.cos -46: [ OK ] SimdMathTest.cos (1 ms) +46: [ OK ] SimdMathTest.cos (2 ms) 46: [ RUN ] SimdMathTest.tan -46: [ OK ] SimdMathTest.tan (5 ms) +46: [ OK ] SimdMathTest.tan (1 ms) 46: [ RUN ] SimdMathTest.asin 46: [ OK ] SimdMathTest.asin (0 ms) 46: [ RUN ] SimdMathTest.acos @@ -17707,7 +17743,7 @@ 46: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 46: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy -46: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (2 ms) 46: [ RUN ] SimdMathTest.sqrtSingleAccuracy 46: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe @@ -17715,7 +17751,7 @@ 46: [ RUN ] SimdMathTest.invSingleAccuracy 46: [ OK ] SimdMathTest.invSingleAccuracy (2 ms) 46: [ RUN ] SimdMathTest.cbrtSingleAccuracy -46: [ OK ] SimdMathTest.cbrtSingleAccuracy (4 ms) +46: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.log2SingleAccuracy @@ -17723,7 +17759,7 @@ 46: [ RUN ] SimdMathTest.logSingleAccuracy 46: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracy -46: [ OK ] SimdMathTest.exp2SingleAccuracy (5 ms) +46: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 46: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracy @@ -17735,9 +17771,9 @@ 46: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erfSingleAccuracy -46: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.erfcSingleAccuracy -46: [ OK ] SimdMathTest.erfcSingleAccuracy (4 ms) +46: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.sinSingleAccuracy 46: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.cosSingleAccuracy @@ -17745,7 +17781,7 @@ 46: [ RUN ] SimdMathTest.tanSingleAccuracy 46: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.asinSingleAccuracy -46: [ OK ] SimdMathTest.asinSingleAccuracy (4 ms) +46: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.acosSingleAccuracy 46: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.atanSingleAccuracy @@ -17756,7 +17792,7 @@ 46: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -46: [----------] 56 tests from SimdMathTest (70 ms total) +46: [----------] 56 tests from SimdMathTest (52 ms total) 46: 46: [----------] 1 test from EmptyArrayRefTest 46: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -17908,9 +17944,9 @@ 46: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 288 tests from 22 test suites ran. (72 ms total) +46: [==========] 288 tests from 22 test suites ran. (54 ms total) 46: [ PASSED ] 288 tests. -46/85 Test #46: SimdUnitTests ............................. Passed 0.10 sec +46/85 Test #46: SimdUnitTests ............................. Passed 0.09 sec test 47 Start 47: CompatibilityHelpersTests @@ -17958,7 +17994,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 9 tests from 6 test suites ran. (0 ms total) 47: [ PASSED ] 9 tests. -47/85 Test #47: CompatibilityHelpersTests ................. Passed 0.03 sec +47/85 Test #47: CompatibilityHelpersTests ................. Passed 0.02 sec test 48 Start 48: GmxAnaTest @@ -17973,12 +18009,12 @@ 48: [ RUN ] Entropy.Schlitter_300_Linear 48: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 48: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear -48: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) +48: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (2 ms) 48: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear 48: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) 48: [ RUN ] Entropy.QuasiHarmonic_200_Linear -48: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) -48: [----------] 5 tests from Entropy (0 ms total) +48: [ OK ] Entropy.QuasiHarmonic_200_Linear (2 ms) +48: [----------] 5 tests from Entropy (6 ms total) 48: 48: [----------] 2 tests from GmxChiTest 48: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -17995,7 +18031,7 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithAll (1042 ms) +48: [ OK ] GmxChiTest.gmxchiWorksWithAll (5443 ms) 48: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 48: Analyzing from residue 2 to residue 6 48: 5 residues with dihedrals found @@ -18010,8 +18046,8 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (400 ms) -48: [----------] 2 tests from GmxChiTest (1577 ms total) +48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (1440 ms) +48: [----------] 2 tests from GmxChiTest (7561 ms total) 48: 48: [----------] 10 tests from MindistTest 48: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -18025,7 +18061,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (6 ms) +48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (74 ms) 48: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -18049,7 +18085,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) +48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (3 ms) 48: [ RUN ] MindistTest.mindistPicksUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -18061,7 +18097,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) +48: [ OK ] MindistTest.mindistPicksUpContacts (2 ms) 48: [ RUN ] MindistTest.ngWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -18086,7 +18122,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.groupWorks (7 ms) +48: [ OK ] MindistTest.groupWorks (9 ms) 48: [ RUN ] MindistTest.maxDistWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -18122,7 +18158,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.resPerTimeWorks (1 ms) +48: [ OK ] MindistTest.resPerTimeWorks (38 ms) 48: [ RUN ] MindistTest.matrixWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -18134,8 +18170,8 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 5: 'atoms123' 48: Special case: making distance matrix between all atoms in group atoms123 -48: [ OK ] MindistTest.matrixWorks (0 ms) -48: [----------] 10 tests from MindistTest (23 ms total) +48: [ OK ] MindistTest.matrixWorks (1 ms) +48: [----------] 10 tests from MindistTest (135 ms total) 48: 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -18145,14 +18181,14 @@ 48: Select a group: trr version: GMX_trn_file (single precision) 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (8 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (7 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (6 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18160,7 +18196,7 @@ 48: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (31 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18168,21 +18204,21 @@ 48: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 48: Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (3 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (10 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (30 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18205,7 +18241,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (6 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (13 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18228,7 +18264,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (2 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (15 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18252,7 +18288,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (2 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (13 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18276,7 +18312,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (2 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (7 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18299,7 +18335,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (6 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (24 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18322,13 +18358,13 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (7 ms) -48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (40 ms total) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (8 ms) +48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (171 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 29 tests from 4 test suites ran. (1643 ms total) +48: [==========] 29 tests from 4 test suites ran. (7875 ms total) 48: [ PASSED ] 29 tests. -48/85 Test #48: GmxAnaTest ................................ Passed 1.67 sec +48/85 Test #48: GmxAnaTest ................................ Passed 7.98 sec test 49 Start 49: GmxPreprocessTests @@ -18339,11 +18375,11 @@ 49: [----------] Global test environment set-up. 49: [----------] 4 tests from GenconfTest 49: [ RUN ] GenconfTest.nbox_Works -49: [ OK ] GenconfTest.nbox_Works (0 ms) +49: [ OK ] GenconfTest.nbox_Works (6 ms) 49: [ RUN ] GenconfTest.nbox_norenumber_Works -49: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) +49: [ OK ] GenconfTest.nbox_norenumber_Works (1 ms) 49: [ RUN ] GenconfTest.nbox_dist_Works -49: [ OK ] GenconfTest.nbox_dist_Works (0 ms) +49: [ OK ] GenconfTest.nbox_dist_Works (2 ms) 49: [ RUN ] GenconfTest.nbox_rot_Works 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 @@ -18357,8 +18393,8 @@ 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 -49: [ OK ] GenconfTest.nbox_rot_Works (4 ms) -49: [----------] 4 tests from GenconfTest (7 ms total) +49: [ OK ] GenconfTest.nbox_rot_Works (0 ms) +49: [----------] 4 tests from GenconfTest (11 ms total) 49: 49: [----------] 2 tests from GenionTest 49: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -18408,7 +18444,7 @@ 49: Replacing solvent molecule 155 (atom 465) with CL 49: Replacing solvent molecule 99 (atom 297) with CL 49: -49: Setting the LD random seed to -340853898 +49: Setting the LD random seed to -746930323 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -18426,7 +18462,7 @@ 49: Will try to add 4 NA ions and 4 CL ions. 49: Select a continuous group of solvent molecules 49: Selected 1: 'Water' -49: [ OK ] GenionTest.HighConcentrationIonPlacement (301 ms) +49: [ OK ] GenionTest.HighConcentrationIonPlacement (2568 ms) 49: [ RUN ] GenionTest.NoIonPlacement 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -18458,7 +18494,7 @@ 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 49: No ions to add, will just copy input configuration. -49: Setting the LD random seed to -1620313131 +49: Setting the LD random seed to -2265697 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -18473,8 +18509,8 @@ 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GenionTest.NoIonPlacement (272 ms) -49: [----------] 2 tests from GenionTest (575 ms total) +49: [ OK ] GenionTest.NoIonPlacement (2570 ms) +49: [----------] 2 tests from GenionTest (5138 ms total) 49: 49: [----------] 1 test from GenRestrTest 49: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -18492,8 +18528,8 @@ 49: Group 9 ( SideChain-H) has 35 elements 49: Select a group: Select group to position restrain 49: Selected 3: 'C-alpha' -49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) -49: [----------] 1 test from GenRestrTest (3 ms total) +49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (24 ms) +49: [----------] 1 test from GenRestrTest (24 ms total) 49: 49: [----------] 9 tests from PreprocessingAtomTypesTest 49: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -18514,7 +18550,7 @@ 49: [ OK ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber (0 ms) 49: [ RUN ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber 49: [ OK ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber (0 ms) -49: [----------] 9 tests from PreprocessingAtomTypesTest (1 ms total) +49: [----------] 9 tests from PreprocessingAtomTypesTest (0 ms total) 49: 49: [----------] 10 tests from PreprocessingBondAtomTypeTest 49: [ RUN ] PreprocessingBondAtomTypeTest.EmptyOnCreate @@ -18537,7 +18573,7 @@ 49: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber (0 ms) 49: [ RUN ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber 49: [ OK ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber (0 ms) -49: [----------] 10 tests from PreprocessingBondAtomTypeTest (1 ms total) +49: [----------] 10 tests from PreprocessingBondAtomTypeTest (0 ms total) 49: 49: [----------] 1 test from GromppDirectiveTest 49: [ RUN ] GromppDirectiveTest.edgeCaseAtomTypeNames @@ -18562,7 +18598,7 @@ 49: 49: There were 2 NOTEs 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -49: Setting the LD random seed to -1019363842 +49: Setting the LD random seed to -814780997 49: 49: Generated 10 of the 10 non-bonded parameter combinations 49: @@ -18570,7 +18606,7 @@ 49: 49: Excluding 0 bonded neighbours molecule type 'A' 49: -49: Setting gen_seed to -152240659 +49: Setting gen_seed to -302130819 49: 49: Velocities were taken from a Maxwell distribution at 300 K 49: Analysing residue names: @@ -18586,8 +18622,8 @@ 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (6 ms) -49: [----------] 1 test from GromppDirectiveTest (8 ms total) +49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (50 ms) +49: [----------] 1 test from GromppDirectiveTest (50 ms total) 49: 49: [----------] 5 tests from InsertMoleculesTest 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -18620,7 +18656,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 49: 49: Output configuration contains 8 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (35 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 49: Initialising inter-atomic distances... 49: @@ -18654,7 +18690,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 49: 49: Output configuration contains 10 atoms in 10 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (3 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -18686,7 +18722,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 49: 49: Output configuration contains 10 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (2 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (21 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -18721,7 +18757,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 49: 49: Output configuration contains 632 atoms in 212 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (6 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (49 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 49: Initialising inter-atomic distances... 49: @@ -18756,8 +18792,8 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 49: 49: Output configuration contains 6 atoms in 3 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (2 ms) -49: [----------] 5 tests from InsertMoleculesTest (14 ms total) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (12 ms) +49: [----------] 5 tests from InsertMoleculesTest (123 ms total) 49: 49: [----------] 3 tests from MassRepartitioning 49: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -18790,34 +18826,34 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) +49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (22 ms) 49: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (10 ms) +49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (49 ms) 49: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) +49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (23 ms) 49: [ RUN ] GetIrTest.RejectsValueWithoutKey -49: [ OK ] GetIrTest.RejectsValueWithoutKey (12 ms) +49: [ OK ] GetIrTest.RejectsValueWithoutKey (23 ms) 49: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (5 ms) +49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (28 ms) 49: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) +49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (15 ms) 49: [ RUN ] GetIrTest.AcceptsEmptyLines 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) +49: [ OK ] GetIrTest.AcceptsEmptyLines (20 ms) 49: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -18843,7 +18879,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstenergy (2 ms) +49: [ OK ] GetIrTest.MtsCheckNstenergy (18 ms) 49: [ RUN ] GetIrTest.MtsCheckNstpcouple 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -18874,7 +18910,7 @@ 49: compressibility must be > 0 when using pressure coupling Berendsen 49: 49: -49: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) +49: [ OK ] GetIrTest.MtsCheckNstpcouple (19 ms) 49: [ RUN ] GetIrTest.MtsCheckNstdhdl 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -18894,46 +18930,46 @@ 49: Lambda state must be set, either with init-lambda-state or with 49: init-lambda 49: -49: [ OK ] GetIrTest.MtsCheckNstdhdl (2 ms) +49: [ OK ] GetIrTest.MtsCheckNstdhdl (23 ms) 49: [ RUN ] GetIrTest.AcceptsElectricField 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricField (2 ms) +49: [ OK ] GetIrTest.AcceptsElectricField (31 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (32 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (19 ms) 49: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (32 ms) 49: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) +49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (24 ms) 49: [ RUN ] GetIrTest.RejectsImplicitSolventYes -49: [ OK ] GetIrTest.RejectsImplicitSolventYes (5 ms) +49: [ OK ] GetIrTest.RejectsImplicitSolventYes (31 ms) 49: [ RUN ] GetIrTest.AcceptsMimic 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsMimic (2 ms) +49: [ OK ] GetIrTest.AcceptsMimic (27 ms) 49: [ RUN ] GetIrTest.AcceptsTransformationCoord 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -18947,7 +18983,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) +49: [ OK ] GetIrTest.AcceptsTransformationCoord (14 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -18970,7 +19006,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) +49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (31 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -18982,7 +19018,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (2 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (19 ms) 49: [ RUN ] GetIrTest.MissingTransformationCoordExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -18994,15 +19030,15 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) +49: [ OK ] GetIrTest.MissingTransformationCoordExpression (15 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (18 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (19 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -19012,7 +19048,7 @@ 49: potentials. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (2 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (19 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -19021,7 +19057,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (19 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -19030,7 +19066,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (19 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -19039,7 +19075,7 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (18 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -19050,10 +19086,10 @@ 49: 49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (23 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -49: [----------] 34 tests from GetIrTest (110 ms total) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (26 ms) +49: [----------] 34 tests from GetIrTest (703 ms total) 49: 49: [----------] 6 tests from SolvateTest 49: [ RUN ] SolvateTest.cs_box_Works @@ -19095,7 +19131,7 @@ 49: Density : 1056.36 (g/l) 49: Number of solvent molecules: 47 49: -49: [ OK ] SolvateTest.cs_box_Works (4 ms) +49: [ OK ] SolvateTest.cs_box_Works (64 ms) 49: [ RUN ] SolvateTest.cs_cp_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19137,7 +19173,7 @@ 49: Density : 974.777 (g/l) 49: Number of solvent molecules: 886 49: -49: [ OK ] SolvateTest.cs_cp_Works (23 ms) +49: [ OK ] SolvateTest.cs_cp_Works (182 ms) 49: [ RUN ] SolvateTest.cs_cp_p_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19181,7 +19217,7 @@ 49: 49: Processing topology 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -49: [ OK ] SolvateTest.cs_cp_p_Works (24 ms) +49: [ OK ] SolvateTest.cs_cp_p_Works (255 ms) 49: [ RUN ] SolvateTest.shell_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19224,7 +19260,7 @@ 49: Density : 279.3 (g/l) 49: Number of solvent molecules: 252 49: -49: [ OK ] SolvateTest.shell_Works (14 ms) +49: [ OK ] SolvateTest.shell_Works (120 ms) 49: [ RUN ] SolvateTest.update_Topology_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19270,7 +19306,7 @@ 49: Processing topology 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -49: [ OK ] SolvateTest.update_Topology_Works (85 ms) +49: [ OK ] SolvateTest.update_Topology_Works (815 ms) 49: [ RUN ] SolvateTest.cs_pdb_big_box_Works 49: Reading solvent configuration 49: @@ -19310,8 +19346,8 @@ 49: Density : 826.409 (g/l) 49: Number of solvent molecules: 221 49: -49: [ OK ] SolvateTest.cs_pdb_big_box_Works (8 ms) -49: [----------] 6 tests from SolvateTest (160 ms total) +49: [ OK ] SolvateTest.cs_pdb_big_box_Works (57 ms) +49: [----------] 6 tests from SolvateTest (1496 ms total) 49: 49: [----------] 1 test from TopDirTests 49: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -19324,55 +19360,55 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (46 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (60 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (29 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (20 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (12 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (24 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (43 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (8 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (32 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 49: 49: Select a group for output: @@ -19382,7 +19418,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (36 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 49: 49: Select a group for output: @@ -19392,7 +19428,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (21 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 49: 49: Select a group for output: @@ -19402,7 +19438,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (34 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 49: 49: Select a group for output: @@ -19412,7 +19448,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (5 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 49: 49: Select a group for output: @@ -19422,7 +19458,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (27 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 49: 49: Select a group for output: @@ -19432,7 +19468,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (5 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 49: 49: Select a group for output: @@ -19442,7 +19478,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (22 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 49: 49: Select a group for output: @@ -19452,7 +19488,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (15 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 49: 49: Select a group for output: @@ -19462,7 +19498,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (4 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19475,7 +19511,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (35 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19488,7 +19524,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (31 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19501,7 +19537,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (35 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19514,7 +19550,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (14 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19527,7 +19563,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (23 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19540,7 +19576,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (19 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19553,7 +19589,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (42 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19566,7 +19602,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (6 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19579,7 +19615,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (25 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19599,7 +19635,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (216 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19619,7 +19655,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (32 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19639,7 +19675,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (42 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19659,7 +19695,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (6 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19679,7 +19715,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (15 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19699,7 +19735,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (16 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19719,7 +19755,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (21 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19739,7 +19775,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (7 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19759,7 +19795,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (21 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19778,7 +19814,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (25 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19797,7 +19833,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (30 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19816,7 +19852,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (30 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19835,7 +19871,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (12 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19854,7 +19890,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (13 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19873,7 +19909,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (18 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19892,7 +19928,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (20 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19911,7 +19947,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (7 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19930,48 +19966,48 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (2 ms) -49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (132 ms total) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (19 ms) +49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (1244 ms total) 49: 49: [----------] 16 tests from CorrectVelocity/MaxwellTest 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (10 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (12 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (6 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (6 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (3 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (20 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (14 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (2 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (6 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (9 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (12 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (3 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) -49: [----------] 16 tests from CorrectVelocity/MaxwellTest (17 ms total) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (10 ms) +49: [----------] 16 tests from CorrectVelocity/MaxwellTest (125 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 137 tests from 13 test suites ran. (1035 ms total) +49: [==========] 137 tests from 13 test suites ran. (8920 ms total) 49: [ PASSED ] 137 tests. -49/85 Test #49: GmxPreprocessTests ........................ Passed 1.07 sec +49/85 Test #49: GmxPreprocessTests ........................ Passed 8.98 sec test 50 Start 50: Pdb2gmx1Test @@ -20060,7 +20096,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (160 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20143,7 +20179,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (262 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20222,7 +20258,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (30 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (293 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20303,7 +20339,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (197 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20386,7 +20422,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (82 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (435 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20469,7 +20505,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (171 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20555,7 +20591,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (270 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20637,7 +20673,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (258 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20721,7 +20757,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (225 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20807,7 +20843,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (88 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (716 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20887,7 +20923,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (311 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20970,7 +21006,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (303 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21049,7 +21085,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (303 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21130,7 +21166,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (282 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21213,7 +21249,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (80 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (879 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21296,7 +21332,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (385 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21382,7 +21418,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (297 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21464,7 +21500,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (269 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21548,7 +21584,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (166 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21634,7 +21670,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (88 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (582 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21714,7 +21750,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (161 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21797,7 +21833,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (207 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (176 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21876,7 +21912,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (53 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (203 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21957,7 +21993,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (214 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22040,7 +22076,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (80 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (519 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22123,7 +22159,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (227 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22209,7 +22245,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (45 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (199 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22291,7 +22327,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (48 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (214 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22375,7 +22411,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (50 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (264 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22461,13 +22497,13 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (97 ms) -50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1548 ms total) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (683 ms) +50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (9727 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 30 tests from 1 test suite ran. (1548 ms total) +50: [==========] 30 tests from 1 test suite ran. (9727 ms total) 50: [ PASSED ] 30 tests. -50/85 Test #50: Pdb2gmx1Test .............................. Passed 1.56 sec +50/85 Test #50: Pdb2gmx1Test .............................. Passed 9.81 sec test 51 Start 51: Pdb2gmx2Test @@ -22692,7 +22728,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (63 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (174 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -22911,7 +22947,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (68 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (189 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23126,7 +23162,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (59 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (217 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23343,7 +23379,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (201 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23562,7 +23598,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (117 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (381 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23781,7 +23817,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (58 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (239 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24003,7 +24039,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (66 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (301 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24221,7 +24257,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (59 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (186 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24441,7 +24477,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (150 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24663,7 +24699,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (119 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (206 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24879,7 +24915,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (111 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25098,7 +25134,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (70 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (170 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25313,7 +25349,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (62 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (127 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25530,7 +25566,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (54 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (166 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25749,7 +25785,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (117 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (738 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25968,7 +26004,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (62 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (389 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26190,7 +26226,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (60 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (203 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26408,7 +26444,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (81 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26628,7 +26664,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (52 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (138 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26850,8 +26886,8 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (83 ms) -51: [----------] 20 tests from G43a1/Pdb2gmxTest (1419 ms total) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (233 ms) +51: [----------] 20 tests from G43a1/Pdb2gmxTest (4642 ms total) 51: 51: [----------] 20 tests from G53a6/Pdb2gmxTest 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -27079,7 +27115,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (35 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (174 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27308,7 +27344,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (214 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27533,7 +27569,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (361 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27760,7 +27796,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (304 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27989,7 +28025,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (688 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28218,7 +28254,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (274 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28450,7 +28486,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (320 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28678,7 +28714,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (312 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28908,7 +28944,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (40 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (421 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29140,7 +29176,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (75 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (533 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29366,7 +29402,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (290 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29595,7 +29631,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (331 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29820,7 +29856,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (41 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (267 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30047,7 +30083,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (397 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30276,7 +30312,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (600 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30505,7 +30541,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (341 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30737,7 +30773,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (45 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (600 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30965,7 +31001,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (42 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (269 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -31195,7 +31231,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (47 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (261 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -31427,13 +31463,13 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (84 ms) -51: [----------] 20 tests from G53a6/Pdb2gmxTest (989 ms total) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (339 ms) +51: [----------] 20 tests from G53a6/Pdb2gmxTest (7311 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 40 tests from 2 test suites ran. (2414 ms total) +51: [==========] 40 tests from 2 test suites ran. (11953 ms total) 51: [ PASSED ] 40 tests. -51/85 Test #51: Pdb2gmx2Test .............................. Passed 2.44 sec +51/85 Test #51: Pdb2gmx2Test .............................. Passed 12.05 sec test 52 Start 52: Pdb2gmx3Test @@ -31533,7 +31569,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (127 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -31627,7 +31663,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (44 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (197 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -31717,7 +31753,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (43 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (161 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -31809,7 +31845,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (160 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -31903,7 +31939,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (100 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (408 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -31997,7 +32033,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (108 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -32094,7 +32130,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (46 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (167 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -32187,7 +32223,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (179 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -32282,7 +32318,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (211 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -32379,8 +32415,8 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (106 ms) -52: [----------] 10 tests from Amber/Pdb2gmxTest (591 ms total) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (339 ms) +52: [----------] 10 tests from Amber/Pdb2gmxTest (2062 ms total) 52: 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest 52: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -32458,8 +32494,8 @@ 52: The Amber99sb-ildn force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (18 ms) -52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (19 ms total) +52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (80 ms) +52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (81 ms total) 52: 52: [----------] 12 tests from Charmm/Pdb2gmxTest 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -32559,7 +32595,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (285 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -32660,7 +32696,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (150 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -32757,7 +32793,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (37 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (148 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -32856,7 +32892,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (196 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -32957,7 +32993,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (90 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (687 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -33044,7 +33080,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (19 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (207 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -33145,7 +33181,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (412 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -33249,7 +33285,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (42 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (81 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -33349,7 +33385,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (78 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -33451,7 +33487,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (81 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -33555,7 +33591,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (97 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (595 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -33645,8 +33681,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (20 ms) -52: [----------] 12 tests from Charmm/Pdb2gmxTest (554 ms total) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (208 ms) +52: [----------] 12 tests from Charmm/Pdb2gmxTest (3144 ms total) 52: 52: [----------] 8 tests from ChainSep/Pdb2gmxTest 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -33760,7 +33796,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (39 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (342 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -33954,7 +33990,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (34 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (283 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -34066,7 +34102,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (39 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (176 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -34260,7 +34296,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (36 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (103 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -34378,7 +34414,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (49 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (140 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -34616,7 +34652,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (41 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (162 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -34722,7 +34758,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (42 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (164 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -34873,8 +34909,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (32 ms) -52: [----------] 8 tests from ChainSep/Pdb2gmxTest (323 ms total) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (157 ms) +52: [----------] 8 tests from ChainSep/Pdb2gmxTest (1531 ms total) 52: 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -35018,7 +35054,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (25 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (118 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -35160,7 +35196,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (25 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (107 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -35302,7 +35338,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (26 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (90 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -35444,8 +35480,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (24 ms) -52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (109 ms total) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (102 ms) +52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (419 ms total) 52: 52: [----------] 4 tests from Cyclic/Pdb2gmxTest 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -35702,7 +35738,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (294 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (1980 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -35789,7 +35825,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (91 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (393 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -35969,7 +36005,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (486 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (1572 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -36056,13 +36092,13 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (120 ms) -52: [----------] 4 tests from Cyclic/Pdb2gmxTest (996 ms total) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (205 ms) +52: [----------] 4 tests from Cyclic/Pdb2gmxTest (4160 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 39 tests from 6 test suites ran. (2596 ms total) +52: [==========] 39 tests from 6 test suites ran. (11398 ms total) 52: [ PASSED ] 39 tests. -52/85 Test #52: Pdb2gmx3Test .............................. Passed 2.62 sec +52/85 Test #52: Pdb2gmx3Test .............................. Passed 11.47 sec test 53 Start 53: CorrelationsTest @@ -36073,49 +36109,49 @@ 53: [----------] Global test environment set-up. 53: [----------] 10 tests from AutocorrTest 53: [ RUN ] AutocorrTest.EacNormal -53: [ OK ] AutocorrTest.EacNormal (146 ms) +53: [ OK ] AutocorrTest.EacNormal (244 ms) 53: [ RUN ] AutocorrTest.EacNoNormalize -53: [ OK ] AutocorrTest.EacNoNormalize (139 ms) +53: [ OK ] AutocorrTest.EacNoNormalize (136 ms) 53: [ RUN ] AutocorrTest.EacCos -53: [ OK ] AutocorrTest.EacCos (279 ms) +53: [ OK ] AutocorrTest.EacCos (220 ms) 53: [ RUN ] AutocorrTest.EacVector -53: [ OK ] AutocorrTest.EacVector (430 ms) +53: [ OK ] AutocorrTest.EacVector (325 ms) 53: [ RUN ] AutocorrTest.EacRcross -53: [ OK ] AutocorrTest.EacRcross (1 ms) +53: [ OK ] AutocorrTest.EacRcross (8 ms) 53: [ RUN ] AutocorrTest.EacP0 -53: [ OK ] AutocorrTest.EacP0 (386 ms) +53: [ OK ] AutocorrTest.EacP0 (275 ms) 53: [ RUN ] AutocorrTest.EacP1 -53: [ OK ] AutocorrTest.EacP1 (365 ms) +53: [ OK ] AutocorrTest.EacP1 (371 ms) 53: [ RUN ] AutocorrTest.EacP2 -53: [ OK ] AutocorrTest.EacP2 (609 ms) +53: [ OK ] AutocorrTest.EacP2 (732 ms) 53: [ RUN ] AutocorrTest.EacP3 -53: [ OK ] AutocorrTest.EacP3 (3 ms) +53: [ OK ] AutocorrTest.EacP3 (12 ms) 53: [ RUN ] AutocorrTest.EacP4 -53: [ OK ] AutocorrTest.EacP4 (283 ms) -53: [----------] 10 tests from AutocorrTest (2654 ms total) +53: [ OK ] AutocorrTest.EacP4 (386 ms) +53: [----------] 10 tests from AutocorrTest (2716 ms total) 53: 53: [----------] 10 tests from ExpfitTest 53: [ RUN ] ExpfitTest.EffnEXP1 53: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 53: [ RUN ] ExpfitTest.EffnEXP2 -53: [ OK ] ExpfitTest.EffnEXP2 (0 ms) +53: [ OK ] ExpfitTest.EffnEXP2 (4 ms) 53: [ RUN ] ExpfitTest.EffnEXPEXP -53: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) +53: [ OK ] ExpfitTest.EffnEXPEXP (8 ms) 53: [ RUN ] ExpfitTest.EffnEXP5 -53: [ OK ] ExpfitTest.EffnEXP5 (7 ms) +53: [ OK ] ExpfitTest.EffnEXP5 (23 ms) 53: [ RUN ] ExpfitTest.EffnEXP7 -53: [ OK ] ExpfitTest.EffnEXP7 (6 ms) +53: [ OK ] ExpfitTest.EffnEXP7 (36 ms) 53: [ RUN ] ExpfitTest.EffnEXP9 -53: [ OK ] ExpfitTest.EffnEXP9 (20 ms) +53: [ OK ] ExpfitTest.EffnEXP9 (68 ms) 53: [ RUN ] ExpfitTest.EffnERF -53: [ OK ] ExpfitTest.EffnERF (1 ms) +53: [ OK ] ExpfitTest.EffnERF (12 ms) 53: [ RUN ] ExpfitTest.EffnERREST -53: [ OK ] ExpfitTest.EffnERREST (5 ms) +53: [ OK ] ExpfitTest.EffnERREST (17 ms) 53: [ RUN ] ExpfitTest.EffnVAC -53: [ OK ] ExpfitTest.EffnVAC (5 ms) +53: [ OK ] ExpfitTest.EffnVAC (35 ms) 53: [ RUN ] ExpfitTest.EffnPRES -53: [ OK ] ExpfitTest.EffnPRES (23 ms) -53: [----------] 10 tests from ExpfitTest (73 ms total) +53: [ OK ] ExpfitTest.EffnPRES (98 ms) +53: [----------] 10 tests from ExpfitTest (305 ms total) 53: 53: [----------] 1 test from ManyAutocorrelationTest 53: [ RUN ] ManyAutocorrelationTest.Empty @@ -36123,9 +36159,9 @@ 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 21 tests from 3 test suites ran. (2736 ms total) +53: [==========] 21 tests from 3 test suites ran. (3098 ms total) 53: [ PASSED ] 21 tests. -53/85 Test #53: CorrelationsTest .......................... Passed 2.77 sec +53/85 Test #53: CorrelationsTest .......................... Passed 3.15 sec test 54 Start 54: AnalysisDataUnitTests @@ -36145,9 +36181,9 @@ 54: 54: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = (anonymous namespace)::SimpleInputData 54: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (4 ms) +54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) +54: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (4 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly 54: [ OK ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly @@ -36160,13 +36196,13 @@ 54: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/0 (6 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/0 (7 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (0 ms) +54: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (7 ms) 54: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 54: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly @@ -36178,8 +36214,8 @@ 54: [ RUN ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData 54: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks -54: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (4 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/1 (6 ms total) +54: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) +54: [----------] 8 tests from AnalysisDataCommonTest/1 (9 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 54: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -36189,7 +36225,7 @@ 54: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly 54: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (0 ms) +54: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (21 ms) 54: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames 54: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks @@ -36198,7 +36234,7 @@ 54: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/2 (23 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -36210,14 +36246,14 @@ 54: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames -54: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) +54: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (24 ms) 54: [ RUN ] AnalysisDataCommonTest/3.FullStorageWorks 54: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData 54: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/3 (27 ms total) 54: 54: [----------] 4 tests from AnalysisArrayDataTest 54: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -36232,25 +36268,25 @@ 54: 54: [----------] 6 tests from AverageModuleTest 54: [ RUN ] AverageModuleTest.BasicTest -54: [ OK ] AverageModuleTest.BasicTest (0 ms) +54: [ OK ] AverageModuleTest.BasicTest (10 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipointData -54: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) +54: [ OK ] AverageModuleTest.HandlesMultipointData (16 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipleDataSets -54: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) +54: [ OK ] AverageModuleTest.HandlesMultipleDataSets (7 ms) 54: [ RUN ] AverageModuleTest.HandlesDataSetAveraging -54: [ OK ] AverageModuleTest.HandlesDataSetAveraging (4 ms) +54: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeXAxis 54: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis -54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -54: [----------] 6 tests from AverageModuleTest (7 ms total) +54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (10 ms) +54: [----------] 6 tests from AverageModuleTest (46 ms total) 54: 54: [----------] 2 tests from FrameAverageModuleTest 54: [ RUN ] FrameAverageModuleTest.BasicTest -54: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) +54: [ OK ] FrameAverageModuleTest.BasicTest (7 ms) 54: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets -54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 2 tests from FrameAverageModuleTest (1 ms total) +54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (8 ms) +54: [----------] 2 tests from FrameAverageModuleTest (16 ms total) 54: 54: [----------] 7 tests from AnalysisHistogramSettingsTest 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -36271,28 +36307,28 @@ 54: 54: [----------] 2 tests from SimpleHistogramModuleTest 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (7 ms) 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (4 ms) -54: [----------] 2 tests from SimpleHistogramModuleTest (5 ms total) +54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (11 ms) +54: [----------] 2 tests from SimpleHistogramModuleTest (19 ms total) 54: 54: [----------] 3 tests from WeightedHistogramModuleTest 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (12 ms) 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (7 ms) 54: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) +54: [----------] 3 tests from WeightedHistogramModuleTest (20 ms total) 54: 54: [----------] 3 tests from BinAverageModuleTest 54: [ RUN ] BinAverageModuleTest.ComputesCorrectly -54: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] BinAverageModuleTest.ComputesCorrectly (15 ms) 54: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll -54: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) +54: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (2 ms) 54: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets -54: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (4 ms) -54: [----------] 3 tests from BinAverageModuleTest (5 ms total) +54: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (17 ms) +54: [----------] 3 tests from BinAverageModuleTest (35 ms total) 54: 54: [----------] 4 tests from AbstractAverageHistogramTest 54: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -36300,24 +36336,24 @@ 54: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 54: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) +54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (22 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins -54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -54: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) +54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (7 ms) +54: [----------] 4 tests from AbstractAverageHistogramTest (31 ms total) 54: 54: [----------] 3 tests from LifetimeModuleTest 54: [ RUN ] LifetimeModuleTest.BasicTest -54: [ OK ] LifetimeModuleTest.BasicTest (0 ms) +54: [ OK ] LifetimeModuleTest.BasicTest (15 ms) 54: [ RUN ] LifetimeModuleTest.CumulativeTest -54: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) +54: [ OK ] LifetimeModuleTest.CumulativeTest (7 ms) 54: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets -54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (4 ms) -54: [----------] 3 tests from LifetimeModuleTest (5 ms total) +54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) +54: [----------] 3 tests from LifetimeModuleTest (24 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 69 tests from 14 test suites ran. (49 ms total) +54: [==========] 69 tests from 14 test suites ran. (263 ms total) 54: [ PASSED ] 69 tests. -54/85 Test #54: AnalysisDataUnitTests ..................... Passed 0.07 sec +54/85 Test #54: AnalysisDataUnitTests ..................... Passed 0.33 sec test 55 Start 55: CoordinateIOTests @@ -36338,8 +36374,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (10 ms) -55: [----------] 1 test from OutputSelectorDeathTest (10 ms total) +55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (20 ms) +55: [----------] 1 test from OutputSelectorDeathTest (20 ms total) 55: 55: [----------] 5 tests from TrajectoryFrameWriterTest 55: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -36353,7 +36389,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36399,10 +36435,10 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (11 ms) 55: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 55: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -55: [----------] 5 tests from TrajectoryFrameWriterTest (9 ms total) +55: [----------] 5 tests from TrajectoryFrameWriterTest (17 ms total) 55: 55: [----------] 5 tests from OutputAdapterContainer 55: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -36463,7 +36499,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) +55: [ OK ] SetAtomsTest.AddsNewAtoms (5 ms) 55: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36487,7 +36523,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) +55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (5 ms) 55: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36500,7 +36536,7 @@ 55: using another file format for your input. 55: 55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -55: [----------] 5 tests from SetAtomsTest (9 ms total) +55: [----------] 5 tests from SetAtomsTest (17 ms total) 55: 55: [----------] 2 tests from SetBothTimeTest 55: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -36557,7 +36593,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (9 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36581,7 +36617,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (9 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36593,8 +36629,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms) -55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (11 ms total) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) +55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (26 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -36608,7 +36644,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (5 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36633,7 +36669,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) +55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (9 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -36688,7 +36724,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (24 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36710,7 +36746,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (32 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36732,8 +36768,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) -55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (15 ms total) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (8 ms) +55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (68 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -36759,7 +36795,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (5 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36772,7 +36808,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (5 ms total) +55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (9 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -36833,7 +36869,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (10 ms) 55: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36846,7 +36882,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (3 ms total) +55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (12 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -36895,7 +36931,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (9 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36908,12 +36944,12 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (7 ms total) +55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (15 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 67 tests from 20 test suites ran. (88 ms total) +55: [==========] 67 tests from 20 test suites ran. (202 ms total) 55: [ PASSED ] 67 tests. -55/85 Test #55: CoordinateIOTests ......................... Passed 0.11 sec +55/85 Test #55: CoordinateIOTests ......................... Passed 0.26 sec test 56 Start 56: TrajectoryAnalysisUnitTests @@ -36935,7 +36971,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) +56: [ OK ] AngleModuleTest.ComputesSimpleAngles (24 ms) 56: [ RUN ] AngleModuleTest.ComputesDihedrals 56: Analyzed topology coordinates 56: @@ -36948,7 +36984,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +56: [ OK ] AngleModuleTest.ComputesDihedrals (24 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 56: Analyzed topology coordinates 56: @@ -36961,7 +36997,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (28 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 56: Analyzed topology coordinates 56: @@ -36974,7 +37010,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (16 ms) 56: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 56: Analyzed topology coordinates 56: @@ -36987,7 +37023,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (7 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 56: Analyzed topology coordinates 56: @@ -37000,7 +37036,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (23 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 56: Reading frames from gro file 'Test system for different angles', 33 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -37015,7 +37051,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) +56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (29 ms) 56: [ RUN ] AngleModuleTest.ComputesMultipleAngles 56: Analyzed topology coordinates 56: @@ -37028,7 +37064,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) 56: [ RUN ] AngleModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -37041,7 +37077,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +56: [ OK ] AngleModuleTest.HandlesDynamicSelections (21 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 56: Analyzed topology coordinates 56: @@ -37054,7 +37090,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 56: Analyzed topology coordinates 56: @@ -37067,8 +37103,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -56: [----------] 11 tests from AngleModuleTest (24 ms total) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (52 ms) +56: [----------] 11 tests from AngleModuleTest (252 ms total) 56: 56: [----------] 5 tests from ClustsizeTest 56: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -37079,7 +37115,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 2, cmax: 4, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (38 ms) 56: [ RUN ] ClustsizeTest.NoMolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 56: There is one group in the index @@ -37088,7 +37124,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 1, cmax: 6, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (2 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (28 ms) 56: [ RUN ] ClustsizeTest.MolDefaultCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -37097,7 +37133,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (3 ms) +56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (81 ms) 56: [ RUN ] ClustsizeTest.MolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -37106,7 +37142,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 1, cmax: 6, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (3 ms) +56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (68 ms) 56: [ RUN ] ClustsizeTest.MolCSize 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -37115,12 +37151,12 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) -56: [----------] 5 tests from ClustsizeTest (14 ms total) +56: 50%100%[ OK ] ClustsizeTest.MolCSize (23 ms) +56: [----------] 5 tests from ClustsizeTest (241 ms total) 56: 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (9 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 56: Reading frames from gro file 'Test system', 8 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -37135,7 +37171,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (26 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 56: Reading frames from gro file 'Test system', 8 atoms. 56: Reading frame 0 time 0.000 @@ -37148,10 +37184,10 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (7 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (29 ms) +56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (72 ms total) 56: 56: [----------] 4 tests from ConvertTrjModuleTest 56: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -37159,28 +37195,28 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (9 ms) +56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (104 ms) 56: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (8 ms) +56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (83 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (42 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -56: [----------] 4 tests from ConvertTrjModuleTest (21 ms total) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (6 ms) +56: [----------] 4 tests from ConvertTrjModuleTest (237 ms total) 56: 56: [----------] 6 tests from DistanceModuleTest 56: [ RUN ] DistanceModuleTest.ComputesDistances @@ -37199,7 +37235,7 @@ 56: Number of samples: 5 56: Average distance: 1.43246 nm 56: Standard deviation: 0.96700 nm -56: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) +56: [ OK ] DistanceModuleTest.ComputesDistances (29 ms) 56: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 56: Analyzed topology coordinates 56: @@ -37220,7 +37256,7 @@ 56: Number of samples: 4 56: Average distance: 1.81066 nm 56: Standard deviation: 0.79289 nm -56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) +56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (60 ms) 56: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -37237,7 +37273,7 @@ 56: Number of samples: 3 56: Average distance: 1.72076 nm 56: Standard deviation: 1.24839 nm -56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) +56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (19 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 56: Analyzed topology coordinates 56: @@ -37254,7 +37290,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (73 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 56: Analyzed topology coordinates 56: @@ -37271,7 +37307,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (5 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (53 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 56: Analyzed topology coordinates 56: @@ -37288,8 +37324,8 @@ 56: Number of samples: 10 56: Average distance: 1.82913 nm 56: Standard deviation: 0.78478 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) -56: [----------] 6 tests from DistanceModuleTest (27 ms total) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (85 ms) +56: [----------] 6 tests from DistanceModuleTest (380 ms total) 56: 56: [----------] 2 tests from ExtractClusterModuleTest 56: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -37297,13 +37333,13 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) +56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (71 ms) 56: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -56: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) +56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (33 ms) +56: [----------] 2 tests from ExtractClusterModuleTest (105 ms total) 56: 56: [----------] 2 tests from FreeVolumeModuleTest 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -37369,7 +37405,7 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 56: Fractional free volume 0.194 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (77 ms) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (480 ms) 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -37423,8 +37459,8 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 56: Fractional free volume 0.200 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (76 ms) -56: [----------] 2 tests from FreeVolumeModuleTest (154 ms total) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (459 ms) +56: [----------] 2 tests from FreeVolumeModuleTest (940 ms total) 56: 56: [----------] 12 tests from MsdModuleTest 56: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -37440,7 +37476,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) +56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (40 ms) 56: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -37454,7 +37490,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.twoDimensionalDiffusion (2 ms) +56: [ OK ] MsdModuleTest.twoDimensionalDiffusion (17 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -37468,7 +37504,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (12 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -37482,7 +37518,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (2 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (9 ms) 56: [ RUN ] MsdModuleTest.roundingFail 56: Reading frame 0 time 0.000 Reading frame 1 time 0.001 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -37494,7 +37530,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.roundingFail (1 ms) +56: [ OK ] MsdModuleTest.roundingFail (19 ms) 56: [ RUN ] MsdModuleTest.multipleGroupsWork 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -37532,7 +37568,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -1614810118 +56: Setting the LD random seed to -186261665 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37559,7 +37595,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.multipleGroupsWork (26 ms) +56: [ OK ] MsdModuleTest.multipleGroupsWork (191 ms) 56: [ RUN ] MsdModuleTest.trestartLessThanDt 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -37597,7 +37633,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -549626460 +56: Setting the LD random seed to -513 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37624,7 +37660,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.trestartLessThanDt (25 ms) +56: [ OK ] MsdModuleTest.trestartLessThanDt (167 ms) 56: [ RUN ] MsdModuleTest.trestartGreaterThanDt 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -37662,7 +37698,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -19431433 +56: Setting the LD random seed to -1061081 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37689,7 +37725,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.trestartGreaterThanDt (24 ms) +56: [ OK ] MsdModuleTest.trestartGreaterThanDt (190 ms) 56: [ RUN ] MsdModuleTest.molTest 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -37727,7 +37763,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -409338625 +56: Setting the LD random seed to -1510064165 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37754,7 +37790,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.molTest (24 ms) +56: [ OK ] MsdModuleTest.molTest (179 ms) 56: [ RUN ] MsdModuleTest.beginFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -37792,7 +37828,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -637823314 +56: Setting the LD random seed to -409078034 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37819,7 +37855,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.beginFit (23 ms) +56: [ OK ] MsdModuleTest.beginFit (117 ms) 56: [ RUN ] MsdModuleTest.endFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -37857,7 +37893,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -1906335235 +56: Setting the LD random seed to -134 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37884,7 +37920,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.endFit (23 ms) +56: [ OK ] MsdModuleTest.endFit (162 ms) 56: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -37925,7 +37961,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -102048185 +56: Setting the LD random seed to 486243837 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37952,8 +37988,8 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (25 ms) -56: [----------] 12 tests from MsdModuleTest (189 ms total) +56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (194 ms) +56: [----------] 12 tests from MsdModuleTest (1303 ms total) 56: 56: [----------] 9 tests from PairDistanceModuleTest 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -37968,7 +38004,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (4 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 56: Analyzed topology coordinates 56: @@ -37981,7 +38017,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (43 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37994,7 +38030,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 56: Analyzed topology coordinates 56: @@ -38007,7 +38043,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (38 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -38020,7 +38056,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (45 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -38033,7 +38069,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (11 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -38046,7 +38082,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (21 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 56: Analyzed topology coordinates 56: @@ -38059,7 +38095,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (39 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 56: Analyzed topology coordinates 56: @@ -38072,8 +38108,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -56: [----------] 9 tests from PairDistanceModuleTest (20 ms total) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (2 ms) +56: [----------] 9 tests from PairDistanceModuleTest (211 ms total) 56: 56: [----------] 5 tests from RdfModuleTest 56: [ RUN ] RdfModuleTest.BasicTest @@ -38088,12 +38124,12 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.BasicTest (21 ms) +56: [ OK ] RdfModuleTest.BasicTest (317 ms) 56: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (19 ms) +56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (111 ms) 56: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 56: Analyzed topology coordinates 56: @@ -38106,7 +38142,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (22 ms) +56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (53 ms) 56: [ RUN ] RdfModuleTest.CalculatesSurf 56: Analyzed topology coordinates 56: @@ -38119,7 +38155,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesSurf (8 ms) +56: [ OK ] RdfModuleTest.CalculatesSurf (25 ms) 56: [ RUN ] RdfModuleTest.CalculatesXY 56: Analyzed topology coordinates 56: @@ -38132,8 +38168,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesXY (27 ms) -56: [----------] 5 tests from RdfModuleTest (103 ms total) +56: [ OK ] RdfModuleTest.CalculatesXY (64 ms) +56: [----------] 5 tests from RdfModuleTest (573 ms total) 56: 56: [----------] 5 tests from SasaModuleTest 56: [ RUN ] SasaModuleTest.BasicTest @@ -38178,7 +38214,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.BasicTest (12 ms) +56: [ OK ] SasaModuleTest.BasicTest (57 ms) 56: [ RUN ] SasaModuleTest.HandlesSelectedResidues 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38221,7 +38257,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesSelectedResidues (8 ms) +56: [ OK ] SasaModuleTest.HandlesSelectedResidues (44 ms) 56: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38264,7 +38300,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (10 ms) +56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (17 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38307,7 +38343,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (10 ms) +56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (53 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38350,8 +38386,8 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (16 ms) -56: [----------] 5 tests from SasaModuleTest (59 ms total) +56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (58 ms) +56: [----------] 5 tests from SasaModuleTest (234 ms total) 56: 56: [----------] 8 tests from SelectModuleTest 56: [ RUN ] SelectModuleTest.BasicTest @@ -38368,7 +38404,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.BasicTest (3 ms) +56: [ OK ] SelectModuleTest.BasicTest (19 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38383,7 +38419,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (24 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38398,7 +38434,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (12 ms) 56: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38413,7 +38449,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) +56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (17 ms) 56: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38428,7 +38464,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) +56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (9 ms) 56: [ RUN ] SelectModuleTest.NormalizesSizes 56: Analyzed topology coordinates 56: @@ -38441,7 +38477,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) +56: [ OK ] SelectModuleTest.NormalizesSizes (2 ms) 56: [ RUN ] SelectModuleTest.WritesResidueNumbers 56: Analyzed topology coordinates 56: @@ -38454,7 +38490,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +56: [ OK ] SelectModuleTest.WritesResidueNumbers (12 ms) 56: [ RUN ] SelectModuleTest.WritesResidueIndices 56: Analyzed topology coordinates 56: @@ -38467,31 +38503,31 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -56: [----------] 8 tests from SelectModuleTest (23 ms total) +56: [ OK ] SelectModuleTest.WritesResidueIndices (11 ms) +56: [----------] 8 tests from SelectModuleTest (110 ms total) 56: 56: [----------] 10 tests from SurfaceAreaTest 56: [ RUN ] SurfaceAreaTest.ComputesSinglePoint -56: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) +56: [ OK ] SurfaceAreaTest.ComputesSinglePoint (21 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) +56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (1 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 56: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints12 -56: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints12 (25 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints32 -56: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints32 (4 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints42 -56: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints42 (7 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints122 -56: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints122 (1 ms) 56: [ RUN ] SurfaceAreaTest.Computes100Points -56: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) +56: [ OK ] SurfaceAreaTest.Computes100Points (8 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (7 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (2 ms) -56: [----------] 10 tests from SurfaceAreaTest (18 ms total) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (11 ms) +56: [----------] 10 tests from SurfaceAreaTest (91 ms total) 56: 56: [----------] 4 tests from TopologyInformation 56: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -38507,7 +38543,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithGroFile (5 ms) +56: [ OK ] TopologyInformation.WorksWithGroFile (14 ms) 56: [ RUN ] TopologyInformation.WorksWithPdbFile 56: 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -38519,7 +38555,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) +56: [ OK ] TopologyInformation.WorksWithPdbFile (14 ms) 56: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -38553,7 +38589,7 @@ 56: There were 4 NOTEs 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -56: Setting the LD random seed to -168700067 +56: Setting the LD random seed to -539559689 56: 56: Generated 330891 of the 330891 non-bonded parameter combinations 56: @@ -38565,8 +38601,8 @@ 56: Analysing Protein... 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (480 ms) -56: [----------] 4 tests from TopologyInformation (487 ms total) +56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (2192 ms) +56: [----------] 4 tests from TopologyInformation (2222 ms total) 56: 56: [----------] 4 tests from TrajectoryModuleTest 56: [ RUN ] TrajectoryModuleTest.BasicTest @@ -38583,7 +38619,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) +56: [ OK ] TrajectoryModuleTest.BasicTest (11 ms) 56: [ RUN ] TrajectoryModuleTest.PlotsXOnly 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38598,7 +38634,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.PlotsXOnly (2 ms) +56: [ OK ] TrajectoryModuleTest.PlotsXOnly (18 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38613,7 +38649,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) +56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (3 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoForces 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38628,8 +38664,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) -56: [----------] 4 tests from TrajectoryModuleTest (10 ms total) +56: [ OK ] TrajectoryModuleTest.HandlesNoForces (19 ms) +56: [----------] 4 tests from TrajectoryModuleTest (53 ms total) 56: 56: [----------] 5 tests from UnionFinderTest 56: [ RUN ] UnionFinderTest.WorksEmpty @@ -38674,7 +38710,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (98 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38699,7 +38735,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (53 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38724,7 +38760,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (63 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38749,7 +38785,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (100 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38774,7 +38810,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (134 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38799,7 +38835,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (114 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38824,7 +38860,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (133 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38849,7 +38885,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (123 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38874,7 +38910,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (201 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38899,7 +38935,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (130 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38924,7 +38960,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (125 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38949,7 +38985,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (157 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38974,7 +39010,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (235 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38999,7 +39035,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (96 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39024,7 +39060,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39049,7 +39085,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (58 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39074,7 +39110,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (85 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39099,7 +39135,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (116 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39124,7 +39160,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (100 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39149,7 +39185,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (54 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39174,7 +39210,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (82 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39199,7 +39235,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39224,7 +39260,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (96 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39249,7 +39285,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (123 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39272,7 +39308,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (163 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39295,7 +39331,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (179 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39318,7 +39354,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (258 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39341,7 +39377,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (157 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39364,7 +39400,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (59 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39387,7 +39423,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (85 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39410,7 +39446,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (94 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39433,7 +39469,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (79 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39458,7 +39494,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39483,7 +39519,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39508,7 +39544,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39533,7 +39569,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39558,7 +39594,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39583,7 +39619,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39633,7 +39669,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39656,7 +39692,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39679,7 +39715,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39702,7 +39738,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39725,7 +39761,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39748,7 +39784,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39771,7 +39807,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39794,7 +39830,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39817,7 +39853,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -39840,7 +39876,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -39863,7 +39899,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -39886,7 +39922,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -39909,7 +39945,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -39932,7 +39968,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -39955,7 +39991,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -39978,7 +40014,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40001,7 +40037,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40026,7 +40062,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (67 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (114 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40051,7 +40087,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (56 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (105 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40076,7 +40112,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (89 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40101,7 +40137,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (79 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40126,7 +40162,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (113 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40151,7 +40187,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (151 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40176,7 +40212,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (177 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40201,7 +40237,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (188 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40226,7 +40262,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (113 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40251,7 +40287,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (124 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40276,7 +40312,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (97 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40301,7 +40337,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (115 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40326,7 +40362,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (131 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40351,7 +40387,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40376,7 +40412,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (52 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40424,7 +40460,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (76 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40447,7 +40483,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (58 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40470,7 +40506,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (62 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40493,7 +40529,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (67 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40516,7 +40552,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (77 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40539,7 +40575,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (95 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40562,7 +40598,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (74 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40585,7 +40621,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (103 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40610,7 +40646,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (243 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40635,7 +40671,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (236 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40660,7 +40696,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (211 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40685,7 +40721,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (202 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40710,7 +40746,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (179 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40735,7 +40771,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (215 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40760,7 +40796,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (185 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40785,7 +40821,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (194 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40810,7 +40846,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (108 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40835,7 +40871,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (105 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40860,7 +40896,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (212 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40885,7 +40921,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (111 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40910,7 +40946,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (153 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40935,7 +40971,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (148 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40960,7 +40996,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (131 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40985,7 +41021,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (119 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41010,7 +41046,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (129 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41035,7 +41071,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (186 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41060,7 +41096,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (138 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41085,7 +41121,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (162 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41110,7 +41146,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (172 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41135,7 +41171,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (155 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41160,7 +41196,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (130 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41185,7 +41221,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (100 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41210,7 +41246,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (118 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41235,7 +41271,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (79 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41260,7 +41296,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (74 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41285,7 +41321,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (64 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41310,7 +41346,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (118 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41335,7 +41371,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (91 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41360,7 +41396,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (86 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41385,7 +41421,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (102 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41410,7 +41446,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (71 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41435,7 +41471,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (71 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41460,7 +41496,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (53 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41485,7 +41521,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (55 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41510,7 +41546,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41535,7 +41571,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41560,7 +41596,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41585,7 +41621,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (64 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41610,7 +41646,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (138 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (321 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41635,7 +41671,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (123 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (292 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41660,7 +41696,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (75 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (250 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41685,7 +41721,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (260 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41710,7 +41746,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (140 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (323 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41735,7 +41771,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (140 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (315 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41760,7 +41796,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (171 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41785,7 +41821,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (226 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41810,7 +41846,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (143 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41835,7 +41871,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (125 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41860,7 +41896,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (130 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41885,7 +41921,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (178 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41910,7 +41946,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (133 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41935,7 +41971,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (159 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41960,7 +41996,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (153 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41985,7 +42021,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (114 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42010,7 +42046,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (92 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42035,7 +42071,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (98 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42060,7 +42096,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (92 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42085,7 +42121,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (90 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42110,7 +42146,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (106 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42135,7 +42171,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (112 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42160,7 +42196,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (98 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42185,7 +42221,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (114 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42210,7 +42246,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (85 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42235,7 +42271,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (112 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42260,7 +42296,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (114 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42285,7 +42321,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (135 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42310,7 +42346,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (99 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42335,7 +42371,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (124 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42360,7 +42396,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (122 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42385,7 +42421,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (130 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42410,7 +42446,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (221 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42435,7 +42471,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (217 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42460,7 +42496,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (200 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42485,7 +42521,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (176 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42510,7 +42546,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (195 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42535,7 +42571,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (201 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42560,7 +42596,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (152 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42585,8 +42621,8 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (31 ms) -56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (4870 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (183 ms) +56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (18594 ms total) 56: 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -42611,7 +42647,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (60 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (416 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -42634,7 +42670,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (60 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (458 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -42657,7 +42693,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (393 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -42680,7 +42716,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (62 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (420 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -42703,7 +42739,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (72 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (398 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -42726,7 +42762,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (73 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (344 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -42749,7 +42785,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (73 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (374 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -42772,7 +42808,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (70 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (472 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -42795,7 +42831,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (122 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -42818,7 +42854,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (186 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -42841,7 +42877,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (200 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -42864,7 +42900,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (173 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -42887,7 +42923,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (185 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -42910,7 +42946,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (193 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -42933,7 +42969,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (217 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -42956,7 +42992,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (155 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -42979,7 +43015,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (117 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -43002,7 +43038,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -43025,7 +43061,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (52 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -43048,7 +43084,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (56 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -43071,7 +43107,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (62 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -43094,7 +43130,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (68 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -43117,7 +43153,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -43140,8 +43176,8 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (17 ms) -56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (871 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (34 ms) +56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (5204 ms total) 56: 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -43168,7 +43204,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43193,7 +43229,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43218,7 +43254,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (52 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43243,7 +43279,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43268,7 +43304,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43293,7 +43329,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (86 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43318,7 +43354,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (73 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43343,7 +43379,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (56 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43368,7 +43404,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (139 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43393,7 +43429,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (85 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43418,7 +43454,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (159 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43443,7 +43479,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (84 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -43466,7 +43502,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (196 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -43489,7 +43525,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (172 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -43512,7 +43548,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (342 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -43535,7 +43571,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (229 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43560,7 +43596,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43585,7 +43621,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43610,7 +43646,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43635,7 +43671,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -43658,7 +43694,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -43681,7 +43717,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -43704,7 +43740,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -43727,7 +43763,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -43750,7 +43786,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -43773,7 +43809,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -43796,7 +43832,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -43819,7 +43855,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43844,7 +43880,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (72 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43869,7 +43905,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (114 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43894,7 +43930,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (279 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43919,7 +43955,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (352 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43944,7 +43980,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (363 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43969,7 +44005,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (333 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43994,7 +44030,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (182 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44019,7 +44055,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (175 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -44042,7 +44078,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (121 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -44065,7 +44101,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (162 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -44088,7 +44124,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (168 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -44111,7 +44147,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (163 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44136,7 +44172,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (230 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44161,7 +44197,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (281 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44186,7 +44222,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (249 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44211,7 +44247,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (242 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44236,7 +44272,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (135 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44261,7 +44297,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (131 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44286,7 +44322,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (114 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44311,7 +44347,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (133 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44336,7 +44372,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (164 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44361,7 +44397,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (202 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44386,7 +44422,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (195 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44411,7 +44447,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (166 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44436,7 +44472,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (233 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44461,7 +44497,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (177 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44486,7 +44522,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (145 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44511,7 +44547,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (181 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44536,7 +44572,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (124 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44561,7 +44597,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (120 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44586,7 +44622,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (110 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44611,7 +44647,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (93 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44636,7 +44672,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (77 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (624 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44661,7 +44697,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (78 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (349 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44686,7 +44722,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (78 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (443 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44711,7 +44747,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (78 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (489 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44736,7 +44772,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (73 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44761,7 +44797,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44786,7 +44822,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44811,7 +44847,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44836,7 +44872,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44861,7 +44897,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44886,7 +44922,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44911,7 +44947,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44936,7 +44972,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44961,7 +44997,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44986,7 +45022,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45011,7 +45047,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45036,7 +45072,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (53 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45061,7 +45097,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (54 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45086,7 +45122,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45111,8 +45147,8 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (30 ms) -56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (2127 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (54 ms) +56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (10734 ms total) 56: 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -45137,7 +45173,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (62 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (86 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -45160,7 +45196,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (62 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (146 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -45183,7 +45219,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (61 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (315 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -45206,7 +45242,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (62 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (369 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -45229,7 +45265,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (148 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -45252,7 +45288,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (120 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -45275,7 +45311,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (113 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -45298,7 +45334,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (83 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -45321,7 +45357,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (93 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -45344,7 +45380,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (102 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -45367,7 +45403,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (62 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -45390,8 +45426,8 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (15 ms) -56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (396 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (29 ms) +56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (1670 ms total) 56: 56: [----------] 3 tests from GyrateTests/GyrateModuleTest 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -45399,20 +45435,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (7 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (16 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (6 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (10 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (7 ms) -56: [----------] 3 tests from GyrateTests/GyrateModuleTest (21 ms total) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (11 ms) +56: [----------] 3 tests from GyrateTests/GyrateModuleTest (38 ms total) 56: 56: [----------] 6 tests from HBondTests/HbondModuleTest 56: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -45421,21 +45457,21 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/0 (12 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/0 (32 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/1 (12 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/1 (19 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/2 (65 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/2 (120 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/3 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -45443,22 +45479,22 @@ 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 56: Merging hbonds with Acceptor and Donor swapped -56: [ OK ] HBondTests/HbondModuleTest.Works/3 (63 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/3 (112 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/4 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/4 (61 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/4 (163 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/5 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/5 (61 ms) -56: [----------] 6 tests from HBondTests/HbondModuleTest (309 ms total) +56: [ OK ] HBondTests/HbondModuleTest.Works/5 (253 ms) +56: [----------] 6 tests from HBondTests/HbondModuleTest (780 ms total) 56: 56: [----------] 4 tests from MoleculeTests/ScatteringModule 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -45483,7 +45519,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (9 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (52 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -45513,7 +45549,7 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (267 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (1088 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -45536,7 +45572,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (8 ms) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (45 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -45566,13 +45602,13 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (62 ms) -56: [----------] 4 tests from MoleculeTests/ScatteringModule (351 ms total) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (244 ms) +56: [----------] 4 tests from MoleculeTests/ScatteringModule (1452 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 386 tests from 24 test suites ran. (10119 ms total) +56: [==========] 386 tests from 24 test suites ran. (45509 ms total) 56: [ PASSED ] 386 tests. -56/85 Test #56: TrajectoryAnalysisUnitTests ............... Passed 10.15 sec +56/85 Test #56: TrajectoryAnalysisUnitTests ............... Passed 45.64 sec test 57 Start 57: EnergyAnalysisUnitTests @@ -45597,8 +45633,8 @@ 57: 57: 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -57: [ OK ] DhdlTest.ExtractDhdl (8 ms) -57: [----------] 1 test from DhdlTest (9 ms total) +57: [ OK ] DhdlTest.ExtractDhdl (36 ms) +57: [----------] 1 test from DhdlTest (36 ms total) 57: 57: [----------] 1 test from OriresTest 57: [ RUN ] OriresTest.ExtractOrires @@ -45609,8 +45645,8 @@ 57: End your selection with 0 57: Selecting all 7 orientation restraints 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -57: [ OK ] OriresTest.ExtractOrires (10 ms) -57: [----------] 1 test from OriresTest (11 ms total) +57: [ OK ] OriresTest.ExtractOrires (32 ms) +57: [----------] 1 test from OriresTest (32 ms total) 57: 57: [----------] 5 tests from EnergyTest 57: [ RUN ] EnergyTest.ExtractEnergy @@ -45641,7 +45677,7 @@ 57: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -57: [ OK ] EnergyTest.ExtractEnergy (4 ms) +57: [ OK ] EnergyTest.ExtractEnergy (5 ms) 57: [ RUN ] EnergyTest.ExtractEnergyByNumber 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -45670,7 +45706,7 @@ 57: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Pres. DC -268.49 3 8.52175 13.2804 (bar) -57: [ OK ] EnergyTest.ExtractEnergyByNumber (4 ms) +57: [ OK ] EnergyTest.ExtractEnergyByNumber (10 ms) 57: [ RUN ] EnergyTest.ExtractEnergyMixed 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -45700,7 +45736,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 57: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -57: [ OK ] EnergyTest.ExtractEnergyMixed (5 ms) +57: [ OK ] EnergyTest.ExtractEnergyMixed (8 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -45756,7 +45792,7 @@ 57: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (3 ms) -57: [----------] 5 tests from EnergyTest (23 ms total) +57: [----------] 5 tests from EnergyTest (31 ms total) 57: 57: [----------] 2 tests from ViscosityTest 57: [ RUN ] ViscosityTest.EinsteinViscosity @@ -45782,7 +45818,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosity (186 ms) +57: [ OK ] ViscosityTest.EinsteinViscosity (400 ms) 57: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -45806,13 +45842,13 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (204 ms) -57: [----------] 2 tests from ViscosityTest (391 ms total) +57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (406 ms) +57: [----------] 2 tests from ViscosityTest (807 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 11 tests from 5 test suites ran. (437 ms total) +57: [==========] 11 tests from 5 test suites ran. (908 ms total) 57: [ PASSED ] 11 tests. -57/85 Test #57: EnergyAnalysisUnitTests ................... Passed 0.46 sec +57/85 Test #57: EnergyAnalysisUnitTests ................... Passed 0.99 sec test 58 Start 58: ToolUnitTests @@ -45852,7 +45888,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to 1069219837 +58: Setting the LD random seed to -1074012420 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -45880,7 +45916,7 @@ 58: comm-mode = Linear 58: nstcomm = 100 58: bd-fric = 0 -58: ld-seed = 1069219837 +58: ld-seed = -1074012420 58: emtol = 10 58: emstep = 0.01 58: niter = 20 @@ -48781,21 +48817,21 @@ 58: Compressed X: 156 (total 156 atoms) 58: Or. Res. Fit: 156 (total 156 atoms) 58: QMMM : 156 (total 156 atoms) -58: [ OK ] DumpTest.WorksWithTpr (60 ms) +58: [ OK ] DumpTest.WorksWithTpr (16 ms) 58: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) -58: [----------] 2 tests from DumpTest (62 ms total) +58: [----------] 2 tests from DumpTest (18 ms total) 58: 58: [----------] 3 tests from HelpwritingTest 58: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -58: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) +58: [ OK ] HelpwritingTest.ConvertTprWritesHelp (10 ms) 58: [ RUN ] HelpwritingTest.DumpWritesHelp -58: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) +58: [ OK ] HelpwritingTest.DumpWritesHelp (11 ms) 58: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 58: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -58: [----------] 3 tests from HelpwritingTest (1 ms total) +58: [----------] 3 tests from HelpwritingTest (22 ms total) 58: 58: [----------] 5 tests from GmxMakeNdx 58: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -48825,7 +48861,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (11 ms) +58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (18 ms) 58: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -48859,7 +48895,7 @@ 58: Merged two groups with OR: 22 10 -> 22 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (8 ms) 58: [ RUN ] GmxMakeNdx.HandlesNotProtein 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -48874,7 +48910,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) +58: [ OK ] GmxMakeNdx.HandlesNotProtein (5 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -48909,7 +48945,7 @@ 58: Group is empty 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (6 ms) +58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (3 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -48927,8 +48963,8 @@ 58: Removed group 0 'System' 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) -58: [----------] 5 tests from GmxMakeNdx (20 ms total) +58: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (1 ms) +58: [----------] 5 tests from GmxMakeNdx (38 ms total) 58: 58: [----------] 4 tests from ReportMethodsTest 58: @@ -48961,7 +48997,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to 2143214527 +58: Setting the LD random seed to -604012673 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -48993,7 +49029,7 @@ 58: with a cut-off of 1 nm. 58: A single cut-off of 1.1 nm was used for Van der Waals interactions. 58: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -58: [----------] 4 tests from ReportMethodsTest (2 ms total) +58: [----------] 4 tests from ReportMethodsTest (1 ms total) 58: 58: [----------] 4 tests from ConvertTprTest 58: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -49032,7 +49068,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -58: Setting the LD random seed to -844172335 +58: Setting the LD random seed to -145365034 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -49080,7 +49116,7 @@ 58: Run end step 200000 58: Run end time 200 ps 58: -58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (303 ms) +58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (2363 ms) 58: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -49115,7 +49151,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -58: Setting the LD random seed to -92275201 +58: Setting the LD random seed to -1828724948 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -49145,7 +49181,7 @@ 58: Run end step 100000 58: Run end time 100 ps 58: -58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (308 ms) +58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (1481 ms) 58: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -49181,7 +49217,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Setting nsteps to 102 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -58: Setting the LD random seed to -16517 +58: Setting the LD random seed to 1871699559 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -49210,7 +49246,7 @@ 58: Run end step 102 58: Run end time 0.102 ps 58: -58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (301 ms) +58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (1396 ms) 58: [ RUN ] ConvertTprTest.generateVelocitiesTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -49245,7 +49281,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -58: Setting the LD random seed to -544770 +58: Setting the LD random seed to -335548441 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -49257,8 +49293,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] ConvertTprTest.generateVelocitiesTest (312 ms) -58: [----------] 4 tests from ConvertTprTest (1233 ms total) +58: [ OK ] ConvertTprTest.generateVelocitiesTest (1624 ms) +58: [----------] 4 tests from ConvertTprTest (6866 ms total) 58: 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -49275,7 +49311,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (18 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -49305,7 +49341,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (1 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -49322,7 +49358,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (20 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -49339,7 +49375,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (17 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -49383,7 +49419,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (17 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -49445,8 +49481,8 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (3 ms) -58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (15 ms total) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) +58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (81 ms total) 58: 58: [----------] 30 tests from Works/TrjconvDumpTest 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -49479,7 +49515,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (14 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -49490,7 +49526,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (8 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -49501,7 +49537,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -49538,7 +49574,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (13 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -49574,7 +49610,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (20 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -49606,7 +49642,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -49617,7 +49653,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -49631,7 +49667,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -49645,7 +49681,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -49660,7 +49696,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (21 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -49675,7 +49711,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -49690,7 +49726,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -49703,7 +49739,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -49730,7 +49766,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (25 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -49778,7 +49814,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (21 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -49811,13 +49847,13 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (2 ms) -58: [----------] 30 tests from Works/TrjconvDumpTest (35 ms total) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) +58: [----------] 30 tests from Works/TrjconvDumpTest (143 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 60 tests from 7 test suites ran. (2113 ms total) +58: [==========] 60 tests from 7 test suites ran. (11363 ms total) 58: [ PASSED ] 60 tests. -58/85 Test #58: ToolUnitTests ............................. Passed 2.14 sec +58/85 Test #58: ToolUnitTests ............................. Passed 11.45 sec test 59 Start 59: FileIOTests @@ -49840,14 +49876,14 @@ 59: [----------] 1 test from StructureIOTest 59: [ RUN ] StructureIOTest.ReadTpsConfRetainsChainids 59: [ OK ] StructureIOTest.ReadTpsConfRetainsChainids (0 ms) -59: [----------] 1 test from StructureIOTest (0 ms total) +59: [----------] 1 test from StructureIOTest (1 ms total) 59: 59: [----------] 2 tests from FileMD5Test 59: [ RUN ] FileMD5Test.CanComputeMD5 -59: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) +59: [ OK ] FileMD5Test.CanComputeMD5 (9 ms) 59: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 59: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -59: [----------] 2 tests from FileMD5Test (1 ms total) +59: [----------] 2 tests from FileMD5Test (10 ms total) 59: 59: [----------] 4 tests from FileTypeTest 59: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -49877,8 +49913,8 @@ 59: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 59: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 59: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) -59: [----------] 4 tests from MrcDensityMap (2 ms total) +59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (2 ms) +59: [----------] 4 tests from MrcDensityMap (3 ms total) 59: 59: [----------] 8 tests from MrcDensityMapHeaderTest 59: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -49986,12 +50022,12 @@ 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 -59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) +59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (9 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (10 ms total) 59: 59: [----------] 360 tests from FileTypeMatch/FileTypeTest 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -50714,23 +50750,23 @@ 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -59: [----------] 360 tests from FileTypeMatch/FileTypeTest (9 ms total) +59: [----------] 360 tests from FileTypeMatch/FileTypeTest (20 ms total) 59: 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (9 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) +59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (10 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 413 tests from 15 test suites ran. (22 ms total) +59: [==========] 413 tests from 15 test suites ran. (66 ms total) 59: [ PASSED ] 413 tests. -59/85 Test #59: FileIOTests ............................... Passed 0.06 sec +59/85 Test #59: FileIOTests ............................... Passed 0.18 sec test 60 Start 60: SelectionUnitTests @@ -50746,19 +50782,19 @@ 60: 60: [----------] 15 tests from IndexBlockTest 60: [ RUN ] IndexBlockTest.CreatesUnknownBlock -60: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) +60: [ OK ] IndexBlockTest.CreatesUnknownBlock (19 ms) 60: [ RUN ] IndexBlockTest.CreatesAtomBlock -60: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) +60: [ OK ] IndexBlockTest.CreatesAtomBlock (11 ms) 60: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 60: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 60: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 60: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 60: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology -60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) +60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (7 ms) 60: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology -60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) +60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (3 ms) 60: [ RUN ] IndexBlockTest.CreatesSingleBlock -60: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) +60: [ OK ] IndexBlockTest.CreatesSingleBlock (7 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 60: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive @@ -50775,15 +50811,15 @@ 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -60: [----------] 15 tests from IndexBlockTest (2 ms total) +60: [----------] 15 tests from IndexBlockTest (51 ms total) 60: 60: [----------] 11 tests from IndexMapTest 60: [ RUN ] IndexMapTest.InitializesAtomBlock -60: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) +60: [ OK ] IndexMapTest.InitializesAtomBlock (7 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom -60: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (3 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle -60: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (3 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 60: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule @@ -50795,12 +50831,12 @@ 60: [ RUN ] IndexMapTest.MapsSingleBlock 60: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 60: [ RUN ] IndexMapTest.MapsResidueBlocks -60: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) +60: [ OK ] IndexMapTest.MapsResidueBlocks (7 ms) 60: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask -60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) +60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (3 ms) 60: [ RUN ] IndexMapTest.HandlesMultipleRequests -60: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -60: [----------] 11 tests from IndexMapTest (2 ms total) +60: [ OK ] IndexMapTest.HandlesMultipleRequests (4 ms) +60: [----------] 11 tests from IndexMapTest (31 ms total) 60: 60: [----------] 3 tests from IndexGroupsAndNamesTest 60: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -50813,23 +50849,23 @@ 60: 60: [----------] 15 tests from NeighborhoodSearchTest 60: [ RUN ] NeighborhoodSearchTest.SimpleSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSearch (13 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearch (72 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (13 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (76 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchBox -60: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchBox (23 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (34 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (45 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (15 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 60: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (35 ms) +60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (174 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 60: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -50839,45 +50875,45 @@ 60: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 60: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (12 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -60: [----------] 15 tests from NeighborhoodSearchTest (86 ms total) +60: [----------] 15 tests from NeighborhoodSearchTest (456 ms total) 60: 60: [----------] 13 tests from PositionCalculationTest 60: [ RUN ] PositionCalculationTest.ComputesAtomPositions -60: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) +60: [ OK ] PositionCalculationTest.ComputesAtomPositions (6 ms) 60: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex 60: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions -60: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) +60: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (7 ms) 60: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 60: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions -60: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) +60: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (7 ms) 60: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions -60: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) +60: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (3 ms) 60: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesPositionMask -60: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) +60: [ OK ] PositionCalculationTest.ComputesPositionMask (7 ms) 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms -60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) +60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (7 ms) 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 -60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) +60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (3 ms) 60: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations -60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) +60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (8 ms) 60: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations -60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -60: [----------] 13 tests from PositionCalculationTest (4 ms total) +60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (3 ms) +60: [----------] 13 tests from PositionCalculationTest (58 ms total) 60: 60: [----------] 33 tests from SelectionCollectionTest 60: [ RUN ] SelectionCollectionTest.HandlesNoSelections 60: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType -60: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) +60: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (7 ms) 60: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 60: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry @@ -50895,9 +50931,9 @@ 60: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 60: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 -60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) +60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (4 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 -60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) +60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (4 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 @@ -50915,7 +50951,7 @@ 60: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 60: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) 60: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes -60: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) +60: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (8 ms) 60: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 60: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 60: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation @@ -50931,7 +50967,7 @@ 60: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 -60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) +60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (12 ms) 60: [ RUN ] SelectionCollectionTest.RetrieveValidSelection 60: [ OK ] SelectionCollectionTest.RetrieveValidSelection (0 ms) 60: [ RUN ] SelectionCollectionTest.RetrieveInvalidSelection @@ -50940,181 +50976,181 @@ 60: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 60: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 60: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -60: [----------] 33 tests from SelectionCollectionTest (16 ms total) +60: [----------] 33 tests from SelectionCollectionTest (49 ms total) 60: 60: [----------] 14 tests from SelectionCollectionInteractiveTest 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (10 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation -60: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (7 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (7 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups -60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (7 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus -60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (6 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus -60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (15 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline -60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (7 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections -60: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (8 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine -60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (8 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively -60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -60: [----------] 14 tests from SelectionCollectionInteractiveTest (8 ms total) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (2 ms) +60: [----------] 14 tests from SelectionCollectionInteractiveTest (85 ms total) 60: 60: [----------] 70 tests from SelectionCollectionDataTest 60: [ RUN ] SelectionCollectionDataTest.HandlesAllNone -60: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAllNone (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 60: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResnr -60: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResnr (9 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -60: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResIndex (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex -60: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 60: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname -60: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype -60: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesChain 60: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMass -60: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMass (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCharge 60: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 60: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode -60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBeta -60: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBeta (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResname -60: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResname (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue -60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName -60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (4 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (15 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (17 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (11 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (13 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (9 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 60: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges -60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges -60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode -60: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 60: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching -60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions -60: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (14 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame -60: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions -60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (12 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (14 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables -60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (11 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 60: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (8 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (8 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (8 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -60: [----------] 70 tests from SelectionCollectionDataTest (70 ms total) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (11 ms) +60: [----------] 70 tests from SelectionCollectionDataTest (470 ms total) 60: 60: [----------] 17 tests from SelectionOptionTest 60: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -51124,7 +51160,7 @@ 60: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 60: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 60: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired -60: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) +60: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (8 ms) 60: [ RUN ] SelectionOptionTest.ChecksEmptySelections 60: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 60: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections @@ -51146,12 +51182,12 @@ 60: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 60: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections -60: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) +60: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (16 ms) 60: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 60: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 60: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -60: [----------] 17 tests from SelectionOptionTest (7 ms total) +60: [----------] 17 tests from SelectionOptionTest (30 ms total) 60: 60: [----------] 9 tests from SelectionFileOptionTest 60: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -51169,15 +51205,15 @@ 60: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 60: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 60: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile -60: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) +60: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (8 ms) 60: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 60: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -60: [----------] 9 tests from SelectionFileOptionTest (4 ms total) +60: [----------] 9 tests from SelectionFileOptionTest (11 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 201 tests from 11 test suites ran. (203 ms total) +60: [==========] 201 tests from 11 test suites ran. (1247 ms total) 60: [ PASSED ] 201 tests. -60/85 Test #60: SelectionUnitTests ........................ Passed 0.22 sec +60/85 Test #60: SelectionUnitTests ........................ Passed 1.34 sec test 61 Start 61: MdrunOutputTests @@ -51188,8 +51224,8 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from MdrunTest 61: [ RUN ] MdrunTest.WritesHelp -61: [ OK ] MdrunTest.WritesHelp (48 ms) -61: [----------] 1 test from MdrunTest (48 ms total) +61: [ OK ] MdrunTest.WritesHelp (301 ms) +61: [----------] 1 test from MdrunTest (301 ms total) 61: 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -51209,7 +51245,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -51222,7 +51258,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -34161737 +61: Setting the LD random seed to 1071361015 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -51242,10 +51278,12 @@ 61: 61: Writing final coordinates. 61: +61: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.071 0.036 199.7 +61: Time: 0.141 0.071 199.6 61: (ns/day) (hour/ns) -61: Performance: 4.866 4.932 +61: Performance: 2.442 9.830 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -51260,7 +51298,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (43 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (133 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -51278,7 +51316,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -51291,7 +51329,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -536989957 +61: Setting the LD random seed to -36326626 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -51311,13 +51349,10 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 14 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.212 0.106 199.9 +61: Time: 0.129 0.065 199.5 61: (ns/day) (hour/ns) -61: Performance: 1.629 14.733 +61: Performance: 2.667 9.000 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -51332,7 +51367,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (156 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (80 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -51350,7 +51385,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -51363,7 +51398,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to 2080224759 +61: Setting the LD random seed to -134515494 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -51383,13 +51418,10 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 24 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.223 0.112 199.9 +61: Time: 0.162 0.081 199.8 61: (ns/day) (hour/ns) -61: Performance: 1.546 15.526 +61: Performance: 2.135 11.240 61: Reading frame 0 time 0.000 61: # Atoms 3 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -51404,8 +51436,8 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (168 ms) -61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (369 ms total) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (114 ms) +61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (328 ms total) 61: 61: [----------] 2 tests from Argon12/OutputFiles 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -51427,7 +51459,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -51456,11 +51488,13 @@ 61: 61: Writing final coordinates. 61: +61: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.029 0.014 199.4 +61: Time: 0.304 0.152 199.8 61: (ns/day) (hour/ns) -61: Performance: 102.581 0.234 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (19 ms) +61: Performance: 9.651 2.487 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (229 ms) 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -51480,7 +51514,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -51510,11 +51544,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.033 0.017 199.6 +61: Time: 0.260 0.130 199.9 61: (ns/day) (hour/ns) -61: Performance: 88.931 0.270 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (30 ms) -61: [----------] 2 tests from Argon12/OutputFiles (49 ms total) +61: Performance: 11.301 2.124 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (188 ms) +61: [----------] 2 tests from Argon12/OutputFiles (417 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/Trajectories 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -51527,7 +51561,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -51541,7 +51575,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -345507429 +61: Setting the LD random seed to -1207976449 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -51561,11 +51595,13 @@ 61: 61: Writing final coordinates. 61: +61: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.064 0.032 199.7 +61: Time: 0.230 0.115 199.8 61: (ns/day) (hour/ns) -61: Performance: 18.728 1.282 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (48 ms) +61: Performance: 5.251 4.570 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (173 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -51576,7 +51612,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -51590,7 +51626,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 2105539565 +61: Setting the LD random seed to -2311690 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -51611,10 +51647,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.047 0.024 199.6 +61: Time: 0.142 0.071 199.7 61: (ns/day) (hour/ns) -61: Performance: 25.716 0.933 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (35 ms) +61: Performance: 8.517 2.818 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (108 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -51625,7 +51661,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -51639,7 +51675,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -1342193689 +61: Setting the LD random seed to 1206793719 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -51660,11 +51696,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.038 0.019 199.5 +61: Time: 0.057 0.029 199.5 61: (ns/day) (hour/ns) -61: Performance: 31.354 0.765 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (31 ms) -61: [----------] 3 tests from MdrunCanWrite/Trajectories (117 ms total) +61: Performance: 21.063 1.139 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (122 ms) +61: [----------] 3 tests from MdrunCanWrite/Trajectories (404 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -51677,7 +51713,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -51691,7 +51727,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -147475470 +61: Setting the LD random seed to 2111699941 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -51712,10 +51748,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.033 0.016 199.4 +61: Time: 0.097 0.049 199.6 61: (ns/day) (hour/ns) -61: Performance: 15.710 1.528 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (24 ms) +61: Performance: 5.337 4.497 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (91 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 61: 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -51734,7 +51770,7 @@ 61: There was 1 NOTE 61: 61: There was 1 WARNING -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -51748,7 +51784,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to 2066073087 +61: Setting the LD random seed to 1006616367 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -51769,10 +51805,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.023 0.011 199.1 +61: Time: 0.077 0.039 199.6 61: (ns/day) (hour/ns) -61: Performance: 22.873 1.049 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (27 ms) +61: Performance: 6.675 3.595 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (78 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -51783,7 +51819,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -51797,7 +51833,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to 2041766839 +61: Setting the LD random seed to -52563971 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -51818,16 +51854,16 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.021 0.011 199.0 +61: Time: 0.032 0.016 199.0 61: (ns/day) (hour/ns) -61: Performance: 24.685 0.972 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (26 ms) -61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (79 ms total) +61: Performance: 16.120 1.489 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (28 ms) +61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (197 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (874 ms total) +61: [==========] 12 tests from 5 test suites ran. (2595 ms total) 61: [ PASSED ] 12 tests. -61/85 Test #61: MdrunOutputTests .......................... Passed 0.89 sec +61/85 Test #61: MdrunOutputTests .......................... Passed 2.67 sec test 62 Start 62: MdrunModulesTests @@ -51840,7 +51876,7 @@ 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -51865,18 +51901,18 @@ 62: Maximum force = 4.5099883e+03 on atom 3 62: Norm of force = 1.6816849e+03 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -71958691 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1476542722 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (20 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (60 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -51901,22 +51937,22 @@ 62: Maximum force = 7.3954834e+03 on atom 2 62: Norm of force = 2.7825089e+03 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -708969529 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1265666 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (450 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (13 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (21 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Overriding nsteps with value passed on the command line: 4 steps 62: @@ -51943,22 +51979,22 @@ 62: Maximum force = 7.4724790e+03 on atom 2 62: Norm of force = 2.7758003e+03 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -193462305 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1744796159 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (12 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (469 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (15 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (27 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -51983,18 +52019,18 @@ 62: Maximum force = 4.5099883e+03 on atom 3 62: Norm of force = 1.6816849e+03 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -136321047 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -205526153 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (12 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (101 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -52019,23 +52055,23 @@ 62: Maximum force = 6.7827656e+03 on atom 2 62: Norm of force = 1.9608866e+03 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1003157455 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1072373399 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (20 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (23 ms) 62: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: Setting the LD random seed to -415248727 +62: Setting the LD random seed to -121647291 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' -62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (15 ms) +62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (70 ms) 62: [ RUN ] DensityFittingTest.CheckpointWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -52050,7 +52086,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -52063,7 +52099,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'Argon' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -74241 +62: Setting the LD random seed to -2013298792 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -52082,10 +52118,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.029 0.014 199.3 +62: Time: 0.053 0.027 199.4 62: (ns/day) (hour/ns) -62: Performance: 18.032 1.331 -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Performance: 9.678 2.480 +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 62: Can not increase nstlist because an NVE ensemble is used @@ -52104,12 +52140,12 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.012 0.006 198.6 +62: Time: 0.050 0.025 199.4 62: (ns/day) (hour/ns) -62: Performance: 71.286 0.337 +62: Performance: 17.082 1.405 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (32 ms) -62: [----------] 9 tests from DensityFittingTest (148 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (77 ms) +62: [----------] 9 tests from DensityFittingTest (1302 ms total) 62: 62: [----------] 4 tests from MimicTest 62: [ RUN ] MimicTest.OneQuantumMol @@ -52134,7 +52170,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -52150,15 +52186,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 12 % of the run time was spent in pair search, +62: NOTE: 39 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 176.4 +62: Time: 0.264 0.132 199.9 62: (ns/day) (hour/ns) -62: Performance: 353.894 0.068 +62: Performance: 0.653 36.734 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1878466559 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -68159384 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -52167,7 +52203,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.OneQuantumMol (8 ms) +62: [ OK ] MimicTest.OneQuantumMol (206 ms) 62: [ RUN ] MimicTest.AllQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -52190,7 +52226,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -52206,15 +52242,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 13 % of the run time was spent in pair search, +62: NOTE: 51 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 186.2 +62: Time: 0.233 0.117 199.7 62: (ns/day) (hour/ns) -62: Performance: 409.016 0.059 +62: Performance: 0.741 32.367 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -33632265 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1876795067 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -52223,7 +52259,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.AllQuantumMol (9 ms) +62: [ OK ] MimicTest.AllQuantumMol (175 ms) 62: [ RUN ] MimicTest.TwoQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -52246,7 +52282,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -52262,15 +52298,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 17 % of the run time was spent in pair search, +62: NOTE: 23 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 185.9 +62: Time: 0.001 0.000 186.2 62: (ns/day) (hour/ns) -62: Performance: 398.667 0.060 +62: Performance: 275.580 0.087 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -138415365 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -33718661 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -52279,7 +52315,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.TwoQuantumMol (18 ms) +62: [ OK ] MimicTest.TwoQuantumMol (26 ms) 62: [ RUN ] MimicTest.BondCuts 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -52302,7 +52338,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -52318,15 +52354,15 @@ 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 16 % of the run time was spent in pair search, +62: NOTE: 19 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 192.1 +62: Time: 0.001 0.000 191.1 62: (ns/day) (hour/ns) -62: Performance: 235.470 0.102 +62: Performance: 173.143 0.139 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1779728973 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2007924607 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -52343,8 +52379,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.BondCuts (13 ms) -62: [----------] 4 tests from MimicTest (49 ms total) +62: [ OK ] MimicTest.BondCuts (24 ms) +62: [----------] 4 tests from MimicTest (433 ms total) 62: 62: [----------] 2 tests from WithIntegrator/ImdTest 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -52366,7 +52402,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Changing nstlist from 10 to 25, rlist from 1.073 to 1.238 62: @@ -52383,11 +52419,11 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 54457. +62: IMD: Listening for IMD connection on port 52543. 62: IMD: -imdwait not set, starting simulation. 62: starting mdrun 'Glycine' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to 1593359844 +62: Setting the LD random seed to -809525761 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -52408,10 +52444,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.021 0.011 198.9 +62: Time: 0.984 0.492 199.9 62: (ns/day) (hour/ns) -62: Performance: 48.339 0.496 -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (99 ms) +62: Performance: 1.053 22.782 +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (856 ms) 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -52430,7 +52466,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -52445,7 +52481,7 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 57075. +62: IMD: Listening for IMD connection on port 60773. 62: IMD: -imdwait not set, starting simulation. 62: 62: Steepest Descents: @@ -52461,7 +52497,7 @@ 62: Potential Energy = 1.1977064e+03 62: Maximum force = 1.7794877e+04 on atom 9 62: Norm of force = 7.8732901e+03 -62: Setting the LD random seed to -750911506 +62: Setting the LD random seed to 1838936025 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -52470,13 +52506,13 @@ 62: Excluding 3 bonded neighbours molecule type 'Glycine' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (83 ms) -62: [----------] 2 tests from WithIntegrator/ImdTest (183 ms total) +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (692 ms) +62: [----------] 2 tests from WithIntegrator/ImdTest (1549 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 15 tests from 3 test suites ran. (513 ms total) +62: [==========] 15 tests from 3 test suites ran. (3888 ms total) 62: [ PASSED ] 15 tests. -62/85 Test #62: MdrunModulesTests ......................... Passed 0.54 sec +62/85 Test #62: MdrunModulesTests ......................... Passed 3.94 sec test 63 Start 63: MdrunIOTests @@ -52507,7 +52543,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -9085144 +63: Setting the LD random seed to -1342407833 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -52524,7 +52560,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) +63: [ OK ] GromppTest.EmptyMdpFileWorks (22 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorks 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -52552,7 +52588,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 1266055918 +63: Setting the LD random seed to -2555908 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -52569,7 +52605,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorks (4 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorks (29 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -52603,7 +52639,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -117981230 +63: Setting the LD random seed to -1880670499 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -52620,9 +52656,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (5 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (18 ms) 63: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -63: Setting the LD random seed to 1600638975 +63: Setting the LD random seed to -539368212 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -52639,7 +52675,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (6 ms) +63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (38 ms) 63: [ RUN ] GromppTest.HandlesMaxwarn 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -52663,7 +52699,7 @@ 63: There were 2 NOTEs 63: 63: There was 1 WARNING -63: Setting the LD random seed to -310583425 +63: Setting the LD random seed to -1513374485 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -52680,7 +52716,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.HandlesMaxwarn (4 ms) +63: [ OK ] GromppTest.HandlesMaxwarn (9 ms) 63: [ RUN ] GromppTest.MaxwarnShouldBePositive 63: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 63: [ RUN ] GromppTest.ValidTransformationCoord @@ -52711,7 +52747,7 @@ 63: 2 3 2 0.613 nm 0.000 nm 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1612783777 +63: Setting the LD random seed to -2097377 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -52728,7 +52764,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.ValidTransformationCoord (5 ms) +63: [ OK ] GromppTest.ValidTransformationCoord (22 ms) 63: [ RUN ] GromppTest.InvalidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -52754,7 +52790,7 @@ 63: 1 3 5 63: 2 3 2 0.613 nm 0.000 nm 63: 1 3 5 -63: 2 3 2 Setting the LD random seed to 2145377931 +63: 2 3 2 Setting the LD random seed to -587219978 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -52769,17 +52805,17 @@ 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 63: 63: Note that mdrun will redetermine rlist based on the actual pair-list setup -63: [ OK ] GromppTest.InvalidTransformationCoord (5 ms) +63: [ OK ] GromppTest.InvalidTransformationCoord (19 ms) 63: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -63: Setting the LD random seed to 1006107391 +63: Setting the LD random seed to -1175470193 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: 63: Excluding 2 bonded neighbours molecule type 'Methanol' 63: 63: Excluding 2 bonded neighbours molecule type 'SOL' -63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (12 ms) -63: [----------] 9 tests from GromppTest (52 ms total) +63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (36 ms) +63: [----------] 9 tests from GromppTest (196 ms total) 63: 63: [----------] 6 tests from MdrunTerminationTest 63: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -52793,7 +52829,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -52807,7 +52843,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -5783975 +63: Setting the LD random seed to 1753202553 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -52828,12 +52864,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.4 +63: Time: 0.782 0.391 199.9 63: (ns/day) (hour/ns) -63: Performance: 16.355 1.467 +63: Performance: 0.663 36.213 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -52868,10 +52904,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.006 0.003 197.6 +63: Time: 0.070 0.035 199.3 63: (ns/day) (hour/ns) -63: Performance: 79.909 0.300 -63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (51 ms) +63: Performance: 7.409 3.239 +63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (505 ms) 63: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -52883,7 +52919,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 1, rlist from 1.032 to 1 63: @@ -52898,8 +52934,8 @@ 63: starting mdrun 'spc2' 63: 100 steps, 0.1 ps. 63: -63: Step 9: Run time exceeded 0.000 hours, will terminate the run within 200 steps -63: Setting the LD random seed to 1073102845 +63: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps +63: Setting the LD random seed to -4254858 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -52917,18 +52953,16 @@ 63: 63: This run will generate roughly 0 Mb of data 63: -63: Writing final coordinates. -63: -63: NOTE: 10 % of the run time was spent in pair search, +63: NOTE: 14 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.1 +63: Time: 0.825 0.413 200.0 63: (ns/day) (hour/ns) -63: Performance: 910.500 0.026 +63: Performance: 0.419 57.320 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Setting nsteps to 102 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -52941,7 +52975,7 @@ 63: This can lead to significant performance degradation. 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' -63: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +63: 102 steps, 0.1 ps (continuing from step 1, 0.0 ps). 63: Input file: 63: Run start step 0 63: Run start time 0 ps @@ -52963,10 +52997,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.8 +63: Time: 0.112 0.056 199.6 63: (ns/day) (hour/ns) -63: Performance: 36.717 0.654 -63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (49 ms) +63: Performance: 157.722 0.152 +63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (663 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -52978,7 +53012,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -52992,7 +53026,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -67644485 +63: Setting the LD random seed to -738281046 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -53013,12 +53047,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.032 199.7 +63: Time: 0.058 0.029 199.3 63: (ns/day) (hour/ns) -63: Performance: 7.980 3.007 +63: Performance: 8.868 2.706 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -53052,16 +53086,13 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 19 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.153 0.076 199.9 +63: Time: 0.039 0.020 199.1 63: (ns/day) (hour/ns) -63: Performance: 3.391 7.078 +63: Performance: 13.206 1.817 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Setting nsteps to 6 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -53096,12 +53127,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.028 199.8 +63: Time: 0.148 0.074 199.7 63: (ns/day) (hour/ns) -63: Performance: 9.135 2.627 +63: Performance: 3.486 6.884 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Setting nsteps to 8 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -53135,14 +53166,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 31 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.144 0.072 199.9 +63: Time: 0.078 0.039 199.5 63: (ns/day) (hour/ns) -63: Performance: 3.602 6.663 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 6.605 3.634 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -53157,14 +53185,14 @@ 63: starting mdrun 'spc2' 63: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 63: -63: NOTE: 31 % of the run time was spent in pair search, +63: NOTE: 23 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.094 0.047 199.9 +63: Time: 0.001 0.000 169.9 63: (ns/day) (hour/ns) -63: Performance: 1.831 13.106 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (338 ms) +63: Performance: 248.041 0.097 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (285 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -53176,7 +53204,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -53190,7 +53218,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -841220585 +63: Setting the LD random seed to -323526815 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -53210,13 +53238,15 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 198.9 +63: Time: 0.856 0.428 199.9 63: (ns/day) (hour/ns) -63: Performance: 20.947 1.146 +63: Performance: 0.605 39.651 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -53251,10 +53281,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.376 0.188 199.9 +63: Time: 0.057 0.029 199.4 63: (ns/day) (hour/ns) -63: Performance: 2.297 10.448 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (273 ms) +63: Performance: 15.106 1.589 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (578 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -53266,7 +53296,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -53280,7 +53310,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -100979075 +63: Setting the LD random seed to -405785609 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -53300,13 +53330,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 17 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.288 0.144 199.9 +63: Time: 0.079 0.039 199.5 63: (ns/day) (hour/ns) -63: Performance: 1.802 13.316 +63: Performance: 6.572 3.652 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Setting nsteps to 4 63: Input file: @@ -53326,7 +53353,7 @@ 63: Run end step 4 63: Run end time 0.004 ps 63: -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (208 ms) +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (69 ms) 63: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -53338,7 +53365,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -53352,7 +53379,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1802501983 +63: Setting the LD random seed to -348266505 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -53372,16 +53399,13 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 11 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.256 0.128 199.9 +63: Time: 0.049 0.025 199.2 63: (ns/day) (hour/ns) -63: Performance: 2.022 11.872 +63: Performance: 10.531 2.279 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -53415,15 +53439,12 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 18 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.212 0.106 199.9 +63: Time: 0.086 0.043 199.5 63: (ns/day) (hour/ns) -63: Performance: 2.442 9.829 -63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (314 ms) -63: [----------] 6 tests from MdrunTerminationTest (1241 ms total) +63: Performance: 6.035 3.977 +63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (150 ms) +63: [----------] 6 tests from MdrunTerminationTest (2253 ms total) 63: 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -53453,7 +53474,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53485,13 +53506,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.038 0.019 199.5 +63: Time: 0.081 0.041 199.5 63: (ns/day) (hour/ns) -63: Performance: 76.341 0.314 +63: Performance: 36.060 0.666 63: trr version: GMX_trn_file (single precision) 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (29 ms) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (109 ms) 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -53519,7 +53540,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53551,13 +53572,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.3 +63: Time: 0.088 0.044 199.6 63: (ns/day) (hour/ns) -63: Performance: 207.840 0.115 +63: Performance: 33.471 0.717 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (16 ms) -63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (45 ms total) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (83 ms) +63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (193 ms total) 63: 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -53597,7 +53618,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53640,10 +53661,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.9 +63: Time: 0.467 0.234 199.9 63: (ns/day) (hour/ns) -63: Performance: 187.412 0.128 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 6.287 3.818 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53660,10 +53681,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.4 +63: Time: 0.170 0.085 199.7 63: (ns/day) (hour/ns) -63: Performance: 53.800 0.446 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 9.109 2.635 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53679,14 +53700,16 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.1 +63: Time: 0.132 0.066 199.7 63: (ns/day) (hour/ns) -63: Performance: 76.086 0.315 +63: Performance: 11.774 2.038 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (55 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (721 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -53724,7 +53747,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53767,10 +53790,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.5 +63: Time: 0.109 0.054 199.6 63: (ns/day) (hour/ns) -63: Performance: 93.100 0.258 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 26.995 0.889 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53787,10 +53810,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 198.9 +63: Time: 0.176 0.088 199.7 63: (ns/day) (hour/ns) -63: Performance: 106.044 0.226 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 8.847 2.713 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53807,13 +53830,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.2 +63: Time: 0.266 0.133 199.9 63: (ns/day) (hour/ns) -63: Performance: 73.364 0.327 +63: Performance: 5.849 4.103 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (59 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (369 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -53851,7 +53874,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53894,10 +53917,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.7 +63: Time: 0.108 0.054 199.7 63: (ns/day) (hour/ns) -63: Performance: 98.450 0.244 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.281 0.880 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53913,11 +53936,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 100 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.5 +63: Time: 0.139 0.069 199.8 63: (ns/day) (hour/ns) -63: Performance: 46.045 0.521 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 11.214 2.140 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -53934,13 +53960,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.013 199.3 +63: Time: 0.062 0.031 199.4 63: (ns/day) (hour/ns) -63: Performance: 57.673 0.416 +63: Performance: 25.197 0.953 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (81 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (215 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -53978,7 +54004,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54021,10 +54047,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.6 +63: Time: 0.077 0.039 199.6 63: (ns/day) (hour/ns) -63: Performance: 91.489 0.262 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 37.964 0.632 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54041,10 +54067,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.4 +63: Time: 0.108 0.054 199.8 63: (ns/day) (hour/ns) -63: Performance: 105.179 0.228 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 14.439 1.662 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54060,17 +54086,17 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 23 % of the run time was spent in pair search, +63: NOTE: 25 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.5 +63: Time: 0.128 0.064 199.7 63: (ns/day) (hour/ns) -63: Performance: 43.535 0.551 +63: Performance: 12.123 1.980 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (62 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (184 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -54098,7 +54124,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -54140,10 +54166,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.9 +63: Time: 0.103 0.052 199.5 63: (ns/day) (hour/ns) -63: Performance: 206.199 0.116 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 28.432 0.844 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -54158,11 +54184,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.013 199.4 +63: Time: 0.185 0.093 199.8 63: (ns/day) (hour/ns) -63: Performance: 58.140 0.413 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 8.389 2.861 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -54178,13 +54206,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.5 +63: Time: 1.305 0.652 200.0 63: (ns/day) (hour/ns) -63: Performance: 51.280 0.468 +63: Performance: 1.192 20.137 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (56 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (856 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -54212,7 +54240,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -54256,10 +54284,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.4 +63: Time: 0.108 0.054 199.6 63: (ns/day) (hour/ns) -63: Performance: 102.449 0.234 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.201 0.882 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -54277,10 +54305,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.9 +63: Time: 0.178 0.089 199.8 63: (ns/day) (hour/ns) -63: Performance: 109.560 0.219 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 8.734 2.748 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -54298,13 +54326,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.4 +63: Time: 0.105 0.053 199.5 63: (ns/day) (hour/ns) -63: Performance: 54.000 0.444 +63: Performance: 14.723 1.630 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (227 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -54332,7 +54360,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -54374,10 +54402,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.3 +63: Time: 0.159 0.080 199.8 63: (ns/day) (hour/ns) -63: Performance: 124.683 0.192 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 18.452 1.301 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -54393,10 +54421,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.1 +63: Time: 0.099 0.050 199.6 63: (ns/day) (hour/ns) -63: Performance: 63.459 0.378 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 15.648 1.534 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -54412,13 +54440,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.1 +63: Time: 0.046 0.023 199.2 63: (ns/day) (hour/ns) -63: Performance: 93.538 0.257 +63: Performance: 33.578 0.715 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (56 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (267 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -54446,7 +54474,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -54490,10 +54518,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.0 +63: Time: 0.119 0.060 199.7 63: (ns/day) (hour/ns) -63: Performance: 207.868 0.115 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.667 0.973 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -54511,10 +54539,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.5 +63: Time: 0.120 0.060 199.4 63: (ns/day) (hour/ns) -63: Performance: 51.808 0.463 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.892 1.862 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -54532,13 +54560,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 198.9 +63: Time: 0.070 0.035 199.2 63: (ns/day) (hour/ns) -63: Performance: 121.150 0.198 +63: Performance: 21.988 1.092 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (65 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (240 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -54592,7 +54620,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54639,10 +54667,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.2 +63: Time: 0.126 0.063 199.2 63: (ns/day) (hour/ns) -63: Performance: 129.612 0.185 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 23.219 1.034 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54659,10 +54687,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.1 +63: Time: 0.055 0.028 199.1 63: (ns/day) (hour/ns) -63: Performance: 67.401 0.356 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 28.178 0.852 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54679,13 +54707,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.4 +63: Time: 0.080 0.040 199.6 63: (ns/day) (hour/ns) -63: Performance: 55.461 0.433 +63: Performance: 19.453 1.234 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (61 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (183 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -54739,7 +54767,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54786,10 +54814,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.4 +63: Time: 0.054 0.027 197.7 63: (ns/day) (hour/ns) -63: Performance: 100.746 0.238 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 53.562 0.448 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54806,10 +54834,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.3 +63: Time: 0.084 0.042 199.5 63: (ns/day) (hour/ns) -63: Performance: 54.344 0.442 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 18.457 1.300 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54825,14 +54853,16 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.8 +63: Time: 0.172 0.086 199.6 63: (ns/day) (hour/ns) -63: Performance: 111.879 0.215 +63: Performance: 9.033 2.657 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (63 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (201 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -54886,7 +54916,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54933,10 +54963,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.6 +63: Time: 0.059 0.030 199.5 63: (ns/day) (hour/ns) -63: Performance: 122.479 0.196 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 49.275 0.487 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54953,10 +54983,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.6 +63: Time: 0.127 0.063 199.6 63: (ns/day) (hour/ns) -63: Performance: 68.218 0.352 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.252 1.959 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -54973,13 +55003,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 199.0 +63: Time: 0.146 0.073 199.6 63: (ns/day) (hour/ns) -63: Performance: 92.661 0.259 +63: Performance: 10.665 2.250 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (65 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (213 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -55033,7 +55063,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55080,10 +55110,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.6 +63: Time: 0.049 0.024 199.5 63: (ns/day) (hour/ns) -63: Performance: 155.933 0.154 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 59.960 0.400 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55099,11 +55129,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.8 +63: Time: 0.065 0.033 198.6 63: (ns/day) (hour/ns) -63: Performance: 45.330 0.529 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 23.762 1.010 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55120,13 +55152,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 197.0 +63: Time: 0.461 0.231 199.9 63: (ns/day) (hour/ns) -63: Performance: 104.905 0.229 +63: Performance: 3.372 7.118 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (70 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (329 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -55168,7 +55200,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -55214,10 +55246,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.5 +63: Time: 0.081 0.041 199.4 63: (ns/day) (hour/ns) -63: Performance: 93.535 0.257 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 36.005 0.667 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -55233,10 +55265,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.5 +63: Time: 0.246 0.123 199.8 63: (ns/day) (hour/ns) -63: Performance: 42.776 0.561 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 6.309 3.804 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -55252,13 +55284,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.2 +63: Time: 0.102 0.051 199.6 63: (ns/day) (hour/ns) -63: Performance: 72.762 0.330 +63: Performance: 15.241 1.575 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (69 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (347 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -55300,7 +55332,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -55348,10 +55380,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.015 199.5 +63: Time: 0.086 0.043 199.4 63: (ns/day) (hour/ns) -63: Performance: 95.742 0.251 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 34.090 0.704 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -55368,11 +55400,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.6 +63: Time: 0.093 0.047 199.3 63: (ns/day) (hour/ns) -63: Performance: 124.115 0.193 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 16.618 1.444 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -55390,13 +55424,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.3 +63: Time: 0.116 0.058 199.7 63: (ns/day) (hour/ns) -63: Performance: 55.378 0.433 +63: Performance: 13.347 1.798 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (71 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (203 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -55438,7 +55472,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -55484,10 +55518,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.0 +63: Time: 0.101 0.050 199.6 63: (ns/day) (hour/ns) -63: Performance: 205.785 0.117 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 29.164 0.823 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -55503,10 +55537,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.023 199.6 +63: Time: 0.130 0.065 199.8 63: (ns/day) (hour/ns) -63: Performance: 34.409 0.697 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 11.919 2.014 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -55522,13 +55556,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.4 +63: Time: 0.099 0.050 199.7 63: (ns/day) (hour/ns) -63: Performance: 57.366 0.418 +63: Performance: 15.636 1.535 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (71 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (218 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -55570,7 +55604,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -55618,10 +55652,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.5 +63: Time: 0.064 0.032 199.0 63: (ns/day) (hour/ns) -63: Performance: 93.817 0.256 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 45.747 0.525 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -55639,10 +55673,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.7 +63: Time: 0.111 0.056 199.6 63: (ns/day) (hour/ns) -63: Performance: 128.959 0.186 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 13.996 1.715 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -55660,13 +55694,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.013 199.4 +63: Time: 0.103 0.052 199.5 63: (ns/day) (hour/ns) -63: Performance: 58.294 0.412 +63: Performance: 15.054 1.594 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (52 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (309 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -55744,7 +55778,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -55813,10 +55847,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 198.8 +63: Time: 0.110 0.055 199.5 63: (ns/day) (hour/ns) -63: Performance: 148.591 0.162 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 26.549 0.904 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -55835,10 +55869,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 198.9 +63: Time: 0.112 0.056 199.4 63: (ns/day) (hour/ns) -63: Performance: 68.921 0.348 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 13.874 1.730 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -55857,13 +55891,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.022 199.4 +63: Time: 0.087 0.044 198.8 63: (ns/day) (hour/ns) -63: Performance: 36.144 0.664 +63: Performance: 17.839 1.345 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (96 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (353 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -55941,7 +55975,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -56010,10 +56044,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.4 +63: Time: 0.438 0.219 199.7 63: (ns/day) (hour/ns) -63: Performance: 74.679 0.321 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 6.695 3.584 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -56032,10 +56066,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.2 +63: Time: 0.139 0.070 199.6 63: (ns/day) (hour/ns) -63: Performance: 49.293 0.487 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 11.139 2.155 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -56054,13 +56088,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.4 +63: Time: 0.079 0.039 199.1 63: (ns/day) (hour/ns) -63: Performance: 39.457 0.608 +63: Performance: 19.721 1.217 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (115 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (599 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -56138,7 +56172,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -56207,10 +56241,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 198.6 +63: Time: 0.495 0.248 199.8 63: (ns/day) (hour/ns) -63: Performance: 173.012 0.139 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 5.926 4.050 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -56229,10 +56263,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.013 199.1 +63: Time: 0.475 0.238 199.8 63: (ns/day) (hour/ns) -63: Performance: 58.366 0.411 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 3.274 7.331 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -56251,13 +56285,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 197.5 +63: Time: 0.246 0.123 199.7 63: (ns/day) (hour/ns) -63: Performance: 70.577 0.340 +63: Performance: 6.309 3.804 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (101 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (936 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -56335,7 +56369,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -56404,10 +56438,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 198.8 +63: Time: 0.230 0.115 199.7 63: (ns/day) (hour/ns) -63: Performance: 150.681 0.159 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.727 1.886 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -56425,11 +56459,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.3 +63: Time: 0.187 0.094 199.6 63: (ns/day) (hour/ns) -63: Performance: 43.950 0.546 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 8.286 2.897 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -56447,14 +56483,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 25 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.5 +63: Time: 0.135 0.067 199.5 63: (ns/day) (hour/ns) -63: Performance: 32.496 0.739 +63: Performance: 11.520 2.083 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (114 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (512 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -56520,7 +56559,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -56588,10 +56627,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.022 199.5 +63: Time: 0.206 0.103 199.8 63: (ns/day) (hour/ns) -63: Performance: 65.405 0.367 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 14.266 1.682 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -56608,11 +56647,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.5 +63: Time: 0.127 0.064 199.5 63: (ns/day) (hour/ns) -63: Performance: 108.431 0.221 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.220 1.964 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -56630,13 +56671,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.117 0.059 199.6 63: (ns/day) (hour/ns) -63: Performance: 48.974 0.490 +63: Performance: 13.251 1.811 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (208 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (457 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -56702,7 +56743,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -56772,10 +56813,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.058 0.029 199.6 +63: Time: 0.062 0.031 199.4 63: (ns/day) (hour/ns) -63: Performance: 50.518 0.475 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 47.254 0.508 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -56795,10 +56836,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.2 +63: Time: 0.264 0.132 199.7 63: (ns/day) (hour/ns) -63: Performance: 59.177 0.406 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 5.887 4.076 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -56818,13 +56859,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.4 +63: Time: 0.074 0.037 199.2 63: (ns/day) (hour/ns) -63: Performance: 42.974 0.558 +63: Performance: 20.826 1.152 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (283 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (914 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -56890,7 +56931,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -56957,11 +56998,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 15 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 198.9 +63: Time: 0.067 0.034 199.3 63: (ns/day) (hour/ns) -63: Performance: 149.875 0.160 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 43.575 0.551 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -56979,10 +57023,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 198.6 +63: Time: 0.046 0.023 199.0 63: (ns/day) (hour/ns) -63: Performance: 104.008 0.231 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 33.571 0.715 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -57000,13 +57044,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.1 +63: Time: 0.095 0.047 199.4 63: (ns/day) (hour/ns) -63: Performance: 64.872 0.370 +63: Performance: 16.395 1.464 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (104 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (274 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -57072,7 +57116,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -57142,10 +57186,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.2 +63: Time: 0.070 0.035 199.3 63: (ns/day) (hour/ns) -63: Performance: 106.764 0.225 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 41.764 0.575 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -57165,10 +57209,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.015 199.3 +63: Time: 0.095 0.047 199.5 63: (ns/day) (hour/ns) -63: Performance: 50.283 0.477 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 16.406 1.463 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -57187,18 +57231,17 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 15 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.5 +63: Time: 0.167 0.084 199.6 63: (ns/day) (hour/ns) -63: Performance: 33.892 0.708 +63: Performance: 9.302 2.580 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (191 ms) -63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2248 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (396 ms) +63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (9534 ms total) 63: 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -57254,7 +57297,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57312,11 +57355,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.078 0.039 199.6 +63: Time: 0.599 0.300 199.9 63: (ns/day) (hour/ns) -63: Performance: 37.572 0.639 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 4.901 4.897 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57332,11 +57377,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.0 +63: Time: 0.100 0.050 198.3 63: (ns/day) (hour/ns) -63: Performance: 20.860 1.151 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 15.476 1.551 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57353,13 +57400,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.056 0.028 199.5 +63: Time: 0.151 0.075 199.6 63: (ns/day) (hour/ns) -63: Performance: 27.685 0.867 +63: Performance: 10.303 2.329 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (160 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (749 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -57413,7 +57460,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57472,10 +57519,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.2 +63: Time: 0.073 0.037 199.1 63: (ns/day) (hour/ns) -63: Performance: 75.192 0.319 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.172 0.597 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57492,10 +57539,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.053 0.027 198.5 +63: Time: 0.086 0.043 199.2 63: (ns/day) (hour/ns) -63: Performance: 29.164 0.823 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 18.005 1.333 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57512,13 +57559,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.066 0.033 199.5 +63: Time: 0.072 0.036 199.2 63: (ns/day) (hour/ns) -63: Performance: 23.653 1.015 +63: Performance: 21.516 1.115 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (120 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (180 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -57572,7 +57619,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57631,10 +57678,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.7 +63: Time: 0.099 0.050 199.7 63: (ns/day) (hour/ns) -63: Performance: 85.373 0.281 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 29.612 0.810 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57651,10 +57698,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.021 199.7 +63: Time: 0.225 0.112 199.9 63: (ns/day) (hour/ns) -63: Performance: 37.882 0.634 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 6.915 3.471 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57671,13 +57718,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.345 0.173 199.8 63: (ns/day) (hour/ns) -63: Performance: 48.371 0.496 +63: Performance: 4.500 5.334 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (127 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (405 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -57731,7 +57778,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57790,10 +57837,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.7 +63: Time: 0.119 0.060 199.7 63: (ns/day) (hour/ns) -63: Performance: 88.162 0.272 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.634 0.974 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57810,10 +57857,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.7 +63: Time: 0.138 0.069 199.7 63: (ns/day) (hour/ns) -63: Performance: 45.357 0.529 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 11.251 2.133 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57829,14 +57876,16 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.3 +63: Time: 0.566 0.283 199.9 63: (ns/day) (hour/ns) -63: Performance: 49.583 0.484 +63: Performance: 2.747 8.737 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (112 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (475 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -57878,7 +57927,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57936,10 +57985,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.3 +63: Time: 0.203 0.102 199.7 63: (ns/day) (hour/ns) -63: Performance: 84.514 0.284 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 14.448 1.661 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57955,10 +58004,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 198.5 +63: Time: 0.053 0.027 198.5 63: (ns/day) (hour/ns) -63: Performance: 32.541 0.738 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 28.949 0.829 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57974,13 +58023,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 198.9 +63: Time: 0.093 0.046 199.4 63: (ns/day) (hour/ns) -63: Performance: 62.311 0.385 +63: Performance: 16.732 1.434 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (176 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (386 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -58022,7 +58071,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -58082,10 +58131,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.2 +63: Time: 0.053 0.027 199.2 63: (ns/day) (hour/ns) -63: Performance: 79.631 0.301 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 54.740 0.438 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -58103,10 +58152,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 197.1 +63: Time: 0.142 0.072 199.1 63: (ns/day) (hour/ns) -63: Performance: 63.727 0.377 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 10.863 2.209 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -58124,13 +58173,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 198.8 +63: Time: 0.068 0.034 199.3 63: (ns/day) (hour/ns) -63: Performance: 66.021 0.364 +63: Performance: 22.719 1.056 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (319 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (627 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -58172,7 +58221,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -58230,10 +58279,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 198.9 +63: Time: 0.117 0.059 199.6 63: (ns/day) (hour/ns) -63: Performance: 122.672 0.196 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.954 0.962 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -58249,10 +58298,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 197.7 +63: Time: 0.143 0.072 199.6 63: (ns/day) (hour/ns) -63: Performance: 49.549 0.484 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 10.845 2.213 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -58268,13 +58317,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.1 +63: Time: 0.172 0.086 199.7 63: (ns/day) (hour/ns) -63: Performance: 49.228 0.488 +63: Performance: 9.020 2.661 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (116 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (348 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -58316,7 +58365,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -58376,10 +58425,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.1 +63: Time: 0.155 0.077 199.7 63: (ns/day) (hour/ns) -63: Performance: 92.438 0.260 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 18.972 1.265 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -58397,10 +58446,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 195.2 +63: Time: 0.095 0.048 199.3 63: (ns/day) (hour/ns) -63: Performance: 78.386 0.306 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 16.309 1.472 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -58418,14 +58467,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.1 +63: Time: 0.107 0.054 199.6 63: (ns/day) (hour/ns) -63: Performance: 51.968 0.462 +63: Performance: 14.503 1.655 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (123 ms) -63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1257 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (429 ms) +63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (3603 ms total) 63: 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -58455,7 +58504,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -58496,11 +58545,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.2 +63: Time: 0.144 0.072 199.5 63: (ns/day) (hour/ns) -63: Performance: 130.682 0.184 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 20.360 1.179 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -58516,10 +58567,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.010 199.2 +63: Time: 0.084 0.042 199.5 63: (ns/day) (hour/ns) -63: Performance: 75.011 0.320 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 18.368 1.307 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -58534,14 +58585,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 15 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 198.4 +63: Time: 0.056 0.028 199.3 63: (ns/day) (hour/ns) -63: Performance: 151.796 0.158 +63: Performance: 27.897 0.860 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (53 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (277 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -58569,7 +58623,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -58613,10 +58667,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.4 +63: Time: 0.073 0.036 199.3 63: (ns/day) (hour/ns) -63: Performance: 93.296 0.257 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.324 0.595 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -58634,10 +58688,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.6 +63: Time: 0.075 0.037 199.3 63: (ns/day) (hour/ns) -63: Performance: 133.843 0.179 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 20.788 1.154 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -58655,13 +58709,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.3 +63: Time: 0.070 0.035 199.0 63: (ns/day) (hour/ns) -63: Performance: 126.434 0.190 +63: Performance: 21.962 1.093 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (58 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (176 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -58699,7 +58753,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -58741,10 +58795,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.5 +63: Time: 0.096 0.048 199.3 63: (ns/day) (hour/ns) -63: Performance: 80.874 0.297 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 30.552 0.786 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -58759,11 +58813,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.4 +63: Time: 0.153 0.077 199.6 63: (ns/day) (hour/ns) -63: Performance: 54.172 0.443 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 10.131 2.369 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -58779,13 +58835,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 197.8 +63: Time: 0.091 0.046 199.6 63: (ns/day) (hour/ns) -63: Performance: 72.323 0.332 +63: Performance: 17.050 1.408 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (228 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -58823,7 +58879,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -58867,10 +58923,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.8 +63: Time: 0.102 0.051 199.5 63: (ns/day) (hour/ns) -63: Performance: 215.881 0.111 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 28.605 0.839 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -58888,10 +58944,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 198.7 +63: Time: 0.113 0.057 199.7 63: (ns/day) (hour/ns) -63: Performance: 121.866 0.197 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 13.726 1.748 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -58909,13 +58965,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 198.7 +63: Time: 0.042 0.021 199.3 63: (ns/day) (hour/ns) -63: Performance: 105.155 0.228 +63: Performance: 36.525 0.657 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (55 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (174 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -58943,7 +58999,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -58985,10 +59041,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.7 +63: Time: 0.072 0.036 199.6 63: (ns/day) (hour/ns) -63: Performance: 62.390 0.385 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.604 0.591 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59004,10 +59060,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.7 +63: Time: 0.047 0.023 199.5 63: (ns/day) (hour/ns) -63: Performance: 39.538 0.607 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 33.265 0.721 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59023,13 +59079,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.2 +63: Time: 0.079 0.040 199.4 63: (ns/day) (hour/ns) -63: Performance: 78.254 0.307 +63: Performance: 19.519 1.230 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (87 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (125 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -59057,7 +59113,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -59101,10 +59157,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.3 +63: Time: 0.146 0.073 199.8 63: (ns/day) (hour/ns) -63: Performance: 160.943 0.149 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 20.160 1.190 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -59122,10 +59178,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.7 +63: Time: 0.195 0.097 199.8 63: (ns/day) (hour/ns) -63: Performance: 45.002 0.533 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 7.988 3.005 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -59143,13 +59199,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.042 0.021 199.5 +63: Time: 0.152 0.076 199.7 63: (ns/day) (hour/ns) -63: Performance: 36.555 0.657 +63: Performance: 10.211 2.350 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (81 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (339 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -59177,7 +59233,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59218,14 +59274,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 21 % of the run time was spent in pair search, +63: NOTE: 12 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.6 +63: Time: 0.137 0.069 199.8 63: (ns/day) (hour/ns) -63: Performance: 74.632 0.322 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 21.361 1.124 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59240,11 +59296,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 13 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.6 +63: Time: 0.122 0.061 199.7 63: (ns/day) (hour/ns) -63: Performance: 61.844 0.388 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.756 1.881 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59260,13 +59319,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.3 +63: Time: 0.102 0.051 199.3 63: (ns/day) (hour/ns) -63: Performance: 68.316 0.351 +63: Performance: 15.187 1.580 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (63 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (247 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -59294,7 +59353,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -59338,10 +59397,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.7 +63: Time: 0.105 0.053 199.7 63: (ns/day) (hour/ns) -63: Performance: 92.469 0.260 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.841 0.862 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -59359,10 +59418,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.6 +63: Time: 0.129 0.065 199.8 63: (ns/day) (hour/ns) -63: Performance: 68.221 0.352 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.026 1.996 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -59380,14 +59439,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.5 +63: Time: 0.217 0.109 199.8 63: (ns/day) (hour/ns) -63: Performance: 49.057 0.489 +63: Performance: 7.160 3.352 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (80 ms) -63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (546 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (289 ms) +63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1859 ms total) 63: 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -59427,7 +59486,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59469,11 +59528,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.0 +63: Time: 0.066 0.033 199.4 63: (ns/day) (hour/ns) -63: Performance: 108.079 0.222 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 44.110 0.544 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59490,10 +59551,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.1 +63: Time: 0.037 0.018 198.7 63: (ns/day) (hour/ns) -63: Performance: 64.843 0.370 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 42.126 0.570 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59510,13 +59571,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 198.6 +63: Time: 0.054 0.030 176.1 63: (ns/day) (hour/ns) -63: Performance: 122.419 0.196 +63: Performance: 25.544 0.940 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (137 ms) 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -59554,7 +59615,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59597,10 +59658,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.6 +63: Time: 1.528 0.764 200.0 63: (ns/day) (hour/ns) -63: Performance: 100.871 0.238 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 1.922 12.488 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59617,10 +59678,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.8 +63: Time: 0.095 0.047 199.7 63: (ns/day) (hour/ns) -63: Performance: 39.290 0.611 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 16.424 1.461 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59637,14 +59698,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.3 +63: Time: 0.072 0.036 199.0 63: (ns/day) (hour/ns) -63: Performance: 67.249 0.357 +63: Performance: 21.377 1.123 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (69 ms) -63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (136 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (933 ms) +63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (1070 ms total) 63: 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -59674,7 +59735,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59715,11 +59776,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.3 +63: Time: 0.662 0.331 199.9 63: (ns/day) (hour/ns) -63: Performance: 101.158 0.237 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 4.436 5.410 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59735,10 +59798,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.2 +63: Time: 0.175 0.087 199.7 63: (ns/day) (hour/ns) -63: Performance: 66.752 0.360 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 8.889 2.700 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59754,13 +59817,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.8 +63: Time: 0.081 0.040 199.5 63: (ns/day) (hour/ns) -63: Performance: 95.407 0.252 +63: Performance: 19.238 1.248 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (537 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -59788,7 +59851,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59830,10 +59893,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.4 +63: Time: 0.225 0.112 199.7 63: (ns/day) (hour/ns) -63: Performance: 93.222 0.257 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 13.066 1.837 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59849,10 +59912,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.7 +63: Time: 0.218 0.109 199.8 63: (ns/day) (hour/ns) -63: Performance: 110.668 0.217 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 7.114 3.373 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59868,13 +59931,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.4 +63: Time: 0.159 0.079 199.7 63: (ns/day) (hour/ns) -63: Performance: 46.297 0.518 +63: Performance: 9.783 2.453 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (63 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (359 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -59912,7 +59975,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59954,10 +60017,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.2 +63: Time: 0.120 0.060 199.7 63: (ns/day) (hour/ns) -63: Performance: 125.320 0.192 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.455 0.981 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59973,10 +60036,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.7 +63: Time: 0.090 0.045 199.4 63: (ns/day) (hour/ns) -63: Performance: 111.432 0.215 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 17.191 1.396 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -59992,13 +60055,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.5 +63: Time: 0.064 0.032 199.5 63: (ns/day) (hour/ns) -63: Performance: 123.537 0.194 +63: Performance: 24.070 0.997 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (41 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (244 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -60036,7 +60099,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60077,11 +60140,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.5 +63: Time: 0.071 0.036 199.3 63: (ns/day) (hour/ns) -63: Performance: 210.893 0.114 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 41.341 0.581 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60097,10 +60162,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.1 +63: Time: 0.137 0.069 199.6 63: (ns/day) (hour/ns) -63: Performance: 70.833 0.339 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 11.327 2.119 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60116,13 +60181,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.0 +63: Time: 0.097 0.048 199.7 63: (ns/day) (hour/ns) -63: Performance: 79.776 0.301 +63: Performance: 16.073 1.493 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (46 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (228 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -60150,7 +60215,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60191,11 +60256,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 20 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.5 +63: Time: 0.145 0.072 199.8 63: (ns/day) (hour/ns) -63: Performance: 144.091 0.167 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 20.288 1.183 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60211,10 +60279,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.4 +63: Time: 0.125 0.062 199.8 63: (ns/day) (hour/ns) -63: Performance: 89.915 0.267 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.446 1.928 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60230,13 +60298,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.021 199.6 +63: Time: 0.087 0.044 199.5 63: (ns/day) (hour/ns) -63: Performance: 36.180 0.663 +63: Performance: 17.753 1.352 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (57 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (242 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -60264,7 +60332,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60306,10 +60374,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.4 +63: Time: 0.106 0.053 199.7 63: (ns/day) (hour/ns) -63: Performance: 168.157 0.143 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.765 0.864 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60325,10 +60393,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.7 +63: Time: 0.108 0.054 199.7 63: (ns/day) (hour/ns) -63: Performance: 49.769 0.482 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 14.326 1.675 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60344,13 +60412,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.3 +63: Time: 0.121 0.061 199.6 63: (ns/day) (hour/ns) -63: Performance: 64.701 0.371 +63: Performance: 12.779 1.878 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (251 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -60380,7 +60448,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60422,10 +60490,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.4 +63: Time: 0.181 0.091 199.8 63: (ns/day) (hour/ns) -63: Performance: 160.629 0.149 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 16.196 1.482 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60441,10 +60509,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.6 +63: Time: 0.252 0.126 199.9 63: (ns/day) (hour/ns) -63: Performance: 62.088 0.387 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 6.173 3.888 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60460,14 +60528,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.0 +63: Time: 0.103 0.052 199.4 63: (ns/day) (hour/ns) -63: Performance: 93.959 0.255 +63: Performance: 15.077 1.592 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (76 ms) -63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (401 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (449 ms) +63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (2315 ms total) 63: 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 63: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -60497,7 +60565,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60539,10 +60607,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.019 199.6 +63: Time: 0.125 0.063 199.8 63: (ns/day) (hour/ns) -63: Performance: 78.835 0.304 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 23.400 1.026 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60557,11 +60625,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 45 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.6 +63: Time: 0.317 0.159 199.9 63: (ns/day) (hour/ns) -63: Performance: 60.401 0.397 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 4.905 4.893 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60576,15 +60647,18 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 45 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.5 +63: Time: 0.265 0.132 199.8 63: (ns/day) (hour/ns) -63: Performance: 43.645 0.550 +63: Performance: 5.870 4.089 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (68 ms) -63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (68 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (520 ms) +63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (520 ms total) 63: 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -60638,7 +60712,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -60684,11 +60758,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.392 0.196 199.9 +63: Time: 5.079 2.540 200.0 63: (ns/day) (hour/ns) -63: Performance: 7.494 3.203 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 0.578 41.498 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -60705,10 +60781,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.098 0.049 199.7 +63: Time: 0.206 0.103 199.7 63: (ns/day) (hour/ns) -63: Performance: 15.773 1.522 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 7.525 3.189 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -60725,13 +60801,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.385 0.193 199.9 +63: Time: 0.138 0.069 199.7 63: (ns/day) (hour/ns) -63: Performance: 4.038 5.944 +63: Performance: 11.283 2.127 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (532 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (2942 ms) 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -60783,7 +60859,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -60829,11 +60905,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 11 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.4 +63: Time: 0.148 0.074 199.7 63: (ns/day) (hour/ns) -63: Performance: 86.027 0.279 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 19.784 1.213 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -60849,11 +60928,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 16 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.4 +63: Time: 0.187 0.093 199.8 63: (ns/day) (hour/ns) -63: Performance: 66.439 0.361 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 8.321 2.884 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -60869,19 +60951,22 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 15 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.4 +63: Time: 0.172 0.086 199.7 63: (ns/day) (hour/ns) -63: Performance: 44.998 0.533 +63: Performance: 9.042 2.654 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (84 ms) -63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (616 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (321 ms) +63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (3263 ms total) 63: 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -63: Setting the AWH bias MC random seed to -1615105025 +63: Setting the AWH bias MC random seed to -1422721537 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -60912,7 +60997,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to 1977612031 +63: Setting the AWH bias MC random seed to -1620582743 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -60943,7 +61028,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60992,14 +61077,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 24 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.067 0.034 199.3 +63: Time: 0.264 0.132 199.7 63: (ns/day) (hour/ns) -63: Performance: 43.672 0.550 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 11.108 2.161 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61015,10 +61097,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.022 199.0 +63: Time: 0.157 0.079 198.0 63: (ns/day) (hour/ns) -63: Performance: 35.727 0.672 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 9.799 2.449 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61034,15 +61116,15 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.019 198.9 +63: Time: 0.209 0.105 199.6 63: (ns/day) (hour/ns) -63: Performance: 41.379 0.580 +63: Performance: 7.414 3.237 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (180 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (691 ms) 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -63: Setting the AWH bias MC random seed to 2120679263 +63: Setting the AWH bias MC random seed to -16921385 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -61073,7 +61155,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to 2010116013 +63: Setting the AWH bias MC random seed to -8782793 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -61104,7 +61186,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61154,10 +61236,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.023 198.7 +63: Time: 0.376 0.188 199.7 63: (ns/day) (hour/ns) -63: Performance: 62.537 0.384 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 7.811 3.073 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61173,10 +61255,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.022 198.8 +63: Time: 3.436 1.718 200.0 63: (ns/day) (hour/ns) -63: Performance: 35.677 0.673 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 0.453 53.030 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61192,14 +61274,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.098 0.049 199.4 +63: Time: 0.341 0.170 199.8 63: (ns/day) (hour/ns) -63: Performance: 15.805 1.518 +63: Performance: 4.563 5.260 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (198 ms) -63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (378 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (2672 ms) +63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (3363 ms total) 63: 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 63: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61235,7 +61317,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61292,11 +61374,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 41 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.022 199.7 +63: Time: 0.273 0.137 199.9 63: (ns/day) (hour/ns) -63: Performance: 67.794 0.354 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 10.755 2.231 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61312,10 +61397,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.090 0.045 199.7 +63: Time: 0.417 0.208 199.9 63: (ns/day) (hour/ns) -63: Performance: 17.291 1.388 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 3.730 6.435 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61331,14 +61416,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 198.8 +63: Time: 0.171 0.085 199.6 63: (ns/day) (hour/ns) -63: Performance: 44.482 0.540 +63: Performance: 9.101 2.637 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (231 ms) -63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (231 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (888 ms) +63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (888 ms total) 63: 63: [----------] 3 tests from Checking/InitialConstraintsTest 63: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -61357,7 +61442,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61370,7 +61455,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -1010992261 +63: Setting the LD random seed to 1740584607 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -61395,11 +61480,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.059 0.030 199.6 +63: Time: 0.087 0.043 199.2 63: (ns/day) (hour/ns) -63: Performance: 5.853 4.100 +63: Performance: 3.978 6.034 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (36 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (85 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/1 63: Number of degrees of freedom in T-Coupling group rest is 11.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -61416,7 +61501,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61429,7 +61514,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -289440484 +63: Setting the LD random seed to 2040496058 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -61454,11 +61539,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.376 0.188 200.0 +63: Time: 0.128 0.064 199.7 63: (ns/day) (hour/ns) -63: Performance: 0.918 26.131 +63: Performance: 2.691 8.918 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (224 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (100 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -61481,7 +61566,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61494,7 +61579,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -476520596 +63: Setting the LD random seed to -235436035 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -61518,21 +61603,18 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 63 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.063 0.031 199.7 +63: Time: 0.101 0.051 199.5 63: (ns/day) (hour/ns) -63: Performance: 5.491 4.371 +63: Performance: 3.418 7.021 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (115 ms) -63: [----------] 3 tests from Checking/InitialConstraintsTest (376 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (82 ms) +63: [----------] 3 tests from Checking/InitialConstraintsTest (268 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 76 tests from 13 test suites ran. (8279 ms total) +63: [==========] 76 tests from 13 test suites ran. (32239 ms total) 63: [ PASSED ] 76 tests. -63/85 Test #63: MdrunIOTests .............................. Passed 8.30 sec +63/85 Test #63: MdrunIOTests .............................. Passed 32.35 sec test 64 Start 64: MdrunTestsOneRank @@ -61564,7 +61646,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Update groups can not be used for this system because there are three or more consecutively coupled constraints 64: @@ -61584,7 +61666,7 @@ 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 64: starting mdrun 'Channel_coco in octane membrane' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to 2121267181 +64: Setting the LD random seed to 2144726014 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -61626,14 +61708,13 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 35 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) +64: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.518 0.259 199.9 +64: Time: 1.178 0.589 199.9 64: (ns/day) (hour/ns) -64: Performance: 4.998 4.802 -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Performance: 2.200 10.912 +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 64: @@ -61658,15 +61739,15 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 20 % of the run time was spent in pair search, +64: NOTE: 19 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.425 0.212 199.9 +64: Time: 1.537 0.769 200.0 64: (ns/day) (hour/ns) -64: Performance: 6.099 3.935 -64: [ OK ] CompelTest.SwapCanRun (1209 ms) -64: [----------] 1 test from CompelTest (1209 ms total) +64: Performance: 1.686 14.232 +64: [ OK ] CompelTest.SwapCanRun (3310 ms) +64: [----------] 1 test from CompelTest (3310 ms total) 64: 64: [----------] 6 tests from BondedInteractionsTest 64: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -61693,7 +61774,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -61709,21 +61790,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 14 % of the run time was spent in pair search, +64: NOTE: 18 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 192.2 +64: Time: 0.001 0.000 186.0 64: (ns/day) (hour/ns) -64: Performance: 215.067 0.112 -64: Setting the LD random seed to -549750851 +64: Performance: 203.246 0.118 +64: Setting the LD random seed to -142845953 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) +64: [ OK ] BondedInteractionsTest.NormalBondWorks (29 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -61748,7 +61829,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -61764,21 +61845,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 18 % of the run time was spent in pair search, +64: NOTE: 73 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.8 +64: Time: 0.121 0.060 199.8 64: (ns/day) (hour/ns) -64: Performance: 450.171 0.053 -64: Setting the LD random seed to -337183490 +64: Performance: 1.432 16.759 +64: Setting the LD random seed to -36865 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (11 ms) +64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (155 ms) 64: [ RUN ] BondedInteractionsTest.NormalAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -61803,7 +61884,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -61819,18 +61900,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: +64: NOTE: 17 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 189.3 +64: Time: 0.001 0.000 185.2 64: (ns/day) (hour/ns) -64: Performance: 230.234 0.104 -64: Setting the LD random seed to -18949633 +64: Performance: 200.547 0.120 +64: Setting the LD random seed to -4210947 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalAngleWorks (18 ms) +64: [ OK ] BondedInteractionsTest.NormalAngleWorks (40 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -61855,7 +61939,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -61871,21 +61955,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 18 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 190.2 +64: Time: 0.001 0.001 182.9 64: (ns/day) (hour/ns) -64: Performance: 249.578 0.096 -64: Setting the LD random seed to 1335813561 +64: Performance: 159.291 0.151 +64: Setting the LD random seed to -413401602 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (28 ms) +64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (75 ms) 64: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -61910,7 +61994,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -61926,21 +62010,20 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 12 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) +64: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 188.1 +64: Time: 0.041 0.020 199.4 64: (ns/day) (hour/ns) -64: Performance: 364.209 0.066 -64: Setting the LD random seed to -604506297 +64: Performance: 4.223 5.683 +64: Setting the LD random seed to -1365249159 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) +64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (107 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -61965,7 +62048,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -61981,22 +62064,22 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 12 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 187.9 +64: Time: 0.001 0.000 184.8 64: (ns/day) (hour/ns) -64: Performance: 358.091 0.067 -64: Setting the LD random seed to -1613013249 +64: Performance: 191.032 0.126 +64: Setting the LD random seed to -989991493 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (18 ms) -64: [----------] 6 tests from BondedInteractionsTest (88 ms total) +64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (16 ms) +64: [----------] 6 tests from BondedInteractionsTest (425 ms total) 64: 64: [----------] 2 tests from BoxDeformationTest 64: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -62018,7 +62101,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62032,26 +62115,26 @@ 64: starting mdrun 'Argon' 64: 0 steps, 0.0 ps. 64: -64: NOTE: 24 % of the run time was spent in pair search, +64: NOTE: 21 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 156.6 +64: Time: 0.001 0.000 163.9 64: (ns/day) (hour/ns) -64: Performance: 878.516 0.027 +64: Performance: 491.707 0.049 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -554700803 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2056950583 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: -64: Setting gen_seed to 2133688318 +64: Setting gen_seed to 2066588663 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (6 ms) +64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (33 ms) 64: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -62067,7 +62150,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62080,7 +62163,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 20 steps, 0.0 ps. -64: Setting the LD random seed to -646551837 +64: Setting the LD random seed to 2139092863 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -62098,13 +62181,17 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 1 % of the run time was spent in domain decomposition, +64: 26 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.150 0.075 199.7 +64: Time: 0.320 0.160 199.9 64: (ns/day) (hour/ns) -64: Performance: 48.190 0.498 +64: Performance: 22.673 1.059 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (483 ms) -64: [----------] 2 tests from BoxDeformationTest (489 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1266 ms) +64: [----------] 2 tests from BoxDeformationTest (1300 ms total) 64: 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -62130,7 +62217,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62143,7 +62230,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -524986 +64: Setting the LD random seed to -65730 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -62164,9 +62251,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.020 0.010 198.3 +64: Time: 0.386 0.193 199.9 64: (ns/day) (hour/ns) -64: Performance: 43.103 0.557 +64: Performance: 2.235 10.737 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -62189,7 +62276,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62202,7 +62289,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 2145381291 +64: Setting the LD random seed to 1061072799 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -62223,9 +62310,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.017 0.009 198.2 +64: Time: 0.083 0.042 199.4 64: (ns/day) (hour/ns) -64: Performance: 49.656 0.483 +64: Performance: 10.320 2.326 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -62233,7 +62320,7 @@ 64: 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (481 ms) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1646 ms) 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -62257,7 +62344,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62270,7 +62357,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -17105077 +64: Setting the LD random seed to -1082150018 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -62291,9 +62378,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.034 0.017 199.1 +64: Time: 0.195 0.098 199.6 64: (ns/day) (hour/ns) -64: Performance: 25.236 0.951 +64: Performance: 4.427 5.421 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -62316,7 +62403,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -62331,7 +62418,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -37773378 +64: Setting the LD random seed to 1871568873 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -62352,17 +62439,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.029 0.015 199.0 +64: Time: 0.148 0.074 199.6 64: (ns/day) (hour/ns) -64: Performance: 29.659 0.809 +64: Performance: 5.816 4.127 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (81 ms) -64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (563 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (284 ms) +64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1931 ms total) 64: 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -62381,7 +62468,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62394,7 +62481,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1606112255 +64: Setting the LD random seed to -537429121 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -62409,9 +62496,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.3 +64: Time: 0.127 0.064 199.6 64: (ns/day) (hour/ns) -64: Performance: 19.431 1.235 +64: Performance: 6.778 3.541 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -62427,7 +62514,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -62442,7 +62529,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -1895825409 +64: Setting the LD random seed to 2009070575 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -62457,17 +62544,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.037 0.019 199.1 +64: Time: 0.121 0.061 199.5 64: (ns/day) (hour/ns) -64: Performance: 23.077 1.040 +64: Performance: 7.098 3.381 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (65 ms) -64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (69 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (161 ms) +64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (161 ms total) 64: 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -62511,7 +62598,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62544,13 +62631,15 @@ 64: 64: Writing final coordinates. 64: +64: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.022 0.011 198.8 +64: Time: 0.086 0.043 199.3 64: (ns/day) (hour/ns) -64: Performance: 68.962 0.348 +64: Performance: 18.053 1.329 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (43 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (147 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -62591,7 +62680,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62625,12 +62714,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.042 0.021 199.4 +64: Time: 0.033 0.017 198.5 64: (ns/day) (hour/ns) -64: Performance: 37.301 0.643 +64: Performance: 46.075 0.521 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (44 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (42 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -62672,7 +62761,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62706,12 +62795,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.026 0.013 198.9 +64: Time: 0.066 0.033 199.0 64: (ns/day) (hour/ns) -64: Performance: 59.830 0.401 +64: Performance: 23.331 1.029 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (31 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (54 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -62753,7 +62842,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62787,12 +62876,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.028 0.014 198.8 +64: Time: 0.087 0.043 199.4 64: (ns/day) (hour/ns) -64: Performance: 54.611 0.439 +64: Performance: 17.883 1.342 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (51 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (67 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -62833,7 +62922,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -62867,12 +62956,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.039 0.019 199.3 +64: Time: 0.057 0.029 199.2 64: (ns/day) (hour/ns) -64: Performance: 40.137 0.598 +64: Performance: 27.189 0.883 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (44 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (93 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 64: Parrinello-Rahman is not implemented in md-vv. @@ -62912,7 +63001,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 64: @@ -62947,12 +63036,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 198.9 +64: Time: 0.067 0.034 199.4 64: (ns/day) (hour/ns) -64: Performance: 66.738 0.360 +64: Performance: 23.210 1.034 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (51 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (91 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -62988,7 +63077,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 64: @@ -63023,12 +63112,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.3 +64: Time: 0.065 0.033 199.4 64: (ns/day) (hour/ns) -64: Performance: 35.412 0.678 +64: Performance: 23.740 1.011 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (52 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (75 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -63064,7 +63153,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 64: @@ -63099,12 +63188,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.026 0.013 198.7 +64: Time: 0.089 0.045 199.5 64: (ns/day) (hour/ns) -64: Performance: 58.670 0.409 +64: Performance: 17.420 1.378 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (53 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (103 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -63140,7 +63229,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 64: @@ -63175,12 +63264,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.030 0.015 199.3 +64: Time: 0.146 0.073 199.7 64: (ns/day) (hour/ns) -64: Performance: 51.690 0.464 +64: Performance: 10.666 2.250 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (90 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (179 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -63216,7 +63305,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 64: @@ -63251,12 +63340,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.026 0.013 199.2 +64: Time: 0.058 0.029 199.4 64: (ns/day) (hour/ns) -64: Performance: 60.082 0.399 +64: Performance: 26.635 0.901 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (65 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (125 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -63292,7 +63381,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 64: @@ -63327,13 +63416,13 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.112 0.056 199.7 +64: Time: 0.054 0.027 199.2 64: (ns/day) (hour/ns) -64: Performance: 13.876 1.730 +64: Performance: 28.458 0.843 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (171 ms) -64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (700 ms total) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (98 ms) +64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1080 ms total) 64: 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -63361,7 +63450,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63380,7 +63469,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 1933022175 +64: Setting gen_seed to -67109393 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -63388,12 +63477,14 @@ 64: 64: Writing final coordinates. 64: +64: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 199.0 +64: Time: 0.198 0.099 199.7 64: (ns/day) (hour/ns) -64: Performance: 133.687 0.180 +64: Performance: 15.672 1.531 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (27 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (145 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -63418,7 +63509,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -63437,7 +63528,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 2009506939 +64: Setting gen_seed to -285507883 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -63446,11 +63537,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.066 0.033 199.6 +64: Time: 0.070 0.035 199.4 64: (ns/day) (hour/ns) -64: Performance: 47.093 0.510 +64: Performance: 44.071 0.545 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (43 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (65 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -63476,7 +63567,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63495,7 +63586,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -139487242 +64: Setting gen_seed to -1207960619 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -63504,11 +63595,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.377 0.189 199.9 +64: Time: 0.183 0.092 199.6 64: (ns/day) (hour/ns) -64: Performance: 8.248 2.910 +64: Performance: 16.949 1.416 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (230 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (119 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -63533,7 +63624,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -63552,7 +63643,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -17501699 +64: Setting gen_seed to -1476657445 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -63561,19 +63652,19 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.026 0.013 199.2 +64: Time: 0.184 0.092 199.6 64: (ns/day) (hour/ns) -64: Performance: 119.901 0.200 +64: Performance: 16.881 1.422 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (36 ms) -64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (338 ms total) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (179 ms) +64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (509 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 28 tests from 7 test suites ran. (4094 ms total) +64: [==========] 28 tests from 7 test suites ran. (10375 ms total) 64: [ PASSED ] 27 tests. 64: [ SKIPPED ] 1 test, listed below: 64: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -64/85 Test #64: MdrunTestsOneRank ......................... Passed 4.13 sec +64/85 Test #64: MdrunTestsOneRank ......................... Passed 10.46 sec test 65 Start 65: MdrunTestsTwoRanks @@ -63605,7 +63696,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Update groups can not be used for this system because there are three or more consecutively coupled constraints 65: @@ -63625,7 +63716,7 @@ 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 65: starting mdrun 'Channel_coco in octane membrane' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to 2046195039 +65: Setting the LD random seed to -1299976225 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -63670,23 +63761,18 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 25.6%. +65: Average load imbalance: 15.5%. 65: The balanceable part of the MD step is 10%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 2.7%. -65: +65: Part of the total run time spent waiting due to load imbalance: 1.5%. 65: -65: NOTE: 7 % of the run time was spent in domain decomposition, -65: 19 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 6 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options +65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.329 0.332 399.8 +65: Time: 2.936 0.734 399.9 65: (ns/day) (hour/ns) -65: Performance: 3.900 6.154 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 1.765 13.596 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 65: @@ -63711,12 +63797,15 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 11 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.733 0.433 399.9 +65: Time: 2.927 0.732 399.9 65: (ns/day) (hour/ns) -65: Performance: 2.991 8.024 -65: [ OK ] CompelTest.SwapCanRun (1924 ms) -65: [----------] 1 test from CompelTest (1924 ms total) +65: Performance: 1.770 13.557 +65: [ OK ] CompelTest.SwapCanRun (3033 ms) +65: [----------] 1 test from CompelTest (3033 ms total) 65: 65: [----------] 6 tests from BondedInteractionsTest 65: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -63743,7 +63832,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -63759,18 +63848,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: +65: NOTE: 40 % of the run time was spent in domain decomposition, +65: 22 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.015 244.7 +65: Time: 1.377 0.344 399.9 65: (ns/day) (hour/ns) -65: Performance: 5.595 4.290 -65: Setting the LD random seed to -101711937 +65: Performance: 0.251 95.669 +65: Setting the LD random seed to -1083021315 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalBondWorks (27 ms) +65: [ OK ] BondedInteractionsTest.NormalBondWorks (584 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -63795,7 +63888,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -63811,22 +63904,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 13 % of the run time was spent in domain decomposition, -65: 8 % of the run time was spent in pair search, +65: NOTE: 70 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 6 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.000 380.5 +65: Time: 0.272 0.068 399.7 65: (ns/day) (hour/ns) -65: Performance: 175.874 0.136 -65: Setting the LD random seed to -1612185601 +65: Performance: 1.270 18.894 +65: Setting the LD random seed to -537264772 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (32 ms) +65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (483 ms) 65: [ RUN ] BondedInteractionsTest.NormalAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -63851,7 +63947,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -63867,18 +63963,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: +65: NOTE: 44 % of the run time was spent in domain decomposition, +65: 11 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.022 177.6 +65: Time: 1.169 0.292 399.9 65: (ns/day) (hour/ns) -65: Performance: 4.001 5.999 -65: Setting the LD random seed to -543163013 +65: Performance: 0.296 81.206 +65: Setting the LD random seed to -537198595 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalAngleWorks (58 ms) +65: [ OK ] BondedInteractionsTest.NormalAngleWorks (507 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -63903,7 +64003,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -63919,22 +64019,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 16 % of the run time was spent in domain decomposition, -65: 14 % of the run time was spent in pair search, +65: NOTE: 80 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 380.4 +65: Time: 0.426 0.107 399.8 65: (ns/day) (hour/ns) -65: Performance: 233.648 0.103 -65: Setting the LD random seed to 614988925 +65: Performance: 0.811 29.586 +65: Setting the LD random seed to 1069413087 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (84 ms) +65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (248 ms) 65: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -63959,7 +64059,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -63975,22 +64075,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 17 % of the run time was spent in domain decomposition, -65: 15 % of the run time was spent in pair search, +65: NOTE: 76 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 9 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 380.2 +65: Time: 0.607 0.152 399.7 65: (ns/day) (hour/ns) -65: Performance: 267.346 0.090 -65: Setting the LD random seed to -9061377 +65: Performance: 0.569 42.159 +65: Setting the LD random seed to -1412467809 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (35 ms) +65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (415 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -64015,7 +64118,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64031,23 +64134,23 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 71 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, +65: NOTE: 42 % of the run time was spent in domain decomposition, +65: 1 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.145 0.036 399.8 +65: Time: 0.057 0.014 398.9 65: (ns/day) (hour/ns) -65: Performance: 2.386 10.058 -65: Setting the LD random seed to -949130545 +65: Performance: 6.035 3.977 +65: Setting the LD random seed to -1073745307 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (104 ms) -65: [----------] 6 tests from BondedInteractionsTest (344 ms total) +65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (145 ms) +65: [----------] 6 tests from BondedInteractionsTest (2385 ms total) 65: 65: [----------] 2 tests from BoxDeformationTest 65: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -64069,7 +64172,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64083,30 +64186,30 @@ 65: starting mdrun 'Argon' 65: 0 steps, 0.0 ps. 65: -65: NOTE: 28 % of the run time was spent in domain decomposition, -65: 11 % of the run time was spent in pair search, +65: NOTE: 22 % of the run time was spent in domain decomposition, +65: 14 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 12 % of the run time was spent communicating energies, +65: NOTE: 6 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.316 0.085 372.0 +65: Time: 0.002 0.001 284.5 65: (ns/day) (hour/ns) -65: Performance: 2.032 11.813 +65: Performance: 282.564 0.085 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2147442420 +65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1079255305 65: 65: Generated 1 of the 1 non-bonded parameter combinations 65: 65: Excluding 1 bonded neighbours molecule type 'Argon' 65: -65: Setting gen_seed to -144705025 +65: Setting gen_seed to 1869037565 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (175 ms) +65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (249 ms) 65: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -64122,7 +64225,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64135,7 +64238,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 20 steps, 0.0 ps. -65: Setting the LD random seed to -269621457 +65: Setting the LD random seed to -469805182 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -64155,19 +64258,23 @@ 65: 65: 65: Dynamic load balancing report: -65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 4.7%. -65: The balanceable part of the MD step is 19%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.9%. +65: DLB got disabled because it was unsuitable to use. +65: Average load imbalance: 21.5%. +65: The balanceable part of the MD step is 10%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 2.1%. 65: 65: +65: NOTE: 14 % of the run time was spent in domain decomposition, +65: 2 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.190 0.048 399.1 +65: Time: 11.588 2.897 400.0 65: (ns/day) (hour/ns) -65: Performance: 76.070 0.316 +65: Performance: 1.253 19.161 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (456 ms) -65: [----------] 2 tests from BoxDeformationTest (632 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (4708 ms) +65: [----------] 2 tests from BoxDeformationTest (4957 ms total) 65: 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -64193,7 +64300,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64206,7 +64313,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -268501009 +65: Setting the LD random seed to -427823761 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -64226,13 +64333,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 43 % of the run time was spent communicating energies, +65: NOTE: 27 % of the run time was spent in domain decomposition, +65: 4 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 10 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.039 0.010 396.5 +65: Time: 3.808 0.980 388.6 65: (ns/day) (hour/ns) -65: Performance: 43.389 0.553 +65: Performance: 0.441 54.437 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64255,7 +64366,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64268,7 +64379,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -58745221 +65: Setting the LD random seed to -606339106 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -64288,13 +64399,12 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 49 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options +65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.157 0.039 399.0 +65: Time: 2.280 0.570 399.8 65: (ns/day) (hour/ns) -65: Performance: 10.948 2.192 +65: Performance: 0.757 31.685 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -64302,7 +64412,7 @@ 65: 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (729 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (4976 ms) 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -64326,7 +64436,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64339,7 +64449,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1572798461 +65: Setting the LD random seed to -610436038 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -64360,9 +64470,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.177 0.544 399.9 +65: Time: 1.034 0.263 393.8 65: (ns/day) (hour/ns) -65: Performance: 0.794 30.242 +65: Performance: 1.645 14.586 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64385,7 +64495,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -64400,7 +64510,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1068482549 +65: Setting the LD random seed to -1174569098 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -64420,25 +64530,25 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 12 % of the run time was spent in domain decomposition, +65: NOTE: 41 % of the run time was spent in domain decomposition, 65: 0 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 7 % of the run time was spent communicating energies, +65: NOTE: 15 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.014 0.504 399.9 +65: Time: 1.041 0.260 399.7 65: (ns/day) (hour/ns) -65: Performance: 0.858 27.981 +65: Performance: 1.659 14.465 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (1491 ms) -65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (2221 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (1158 ms) +65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (6134 ms total) 65: 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -64457,7 +64567,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64470,7 +64580,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 2138557435 +65: Setting the LD random seed to -171972105 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -64484,13 +64594,12 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 49 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options +65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.072 0.018 398.0 +65: Time: 0.335 0.084 399.2 65: (ns/day) (hour/ns) -65: Performance: 23.887 1.005 +65: Performance: 5.150 4.660 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64506,7 +64615,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -64521,7 +64630,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -142606657 +65: Setting the LD random seed to 2009071367 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -64535,21 +64644,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 13 % of the run time was spent communicating energies, +65: NOTE: 51 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.128 0.282 399.8 +65: Time: 0.258 0.065 398.9 65: (ns/day) (hour/ns) -65: Performance: 1.531 15.680 +65: Performance: 6.679 3.593 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (665 ms) -65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (670 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (560 ms) +65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (560 ms total) 65: 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -64593,7 +64702,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64629,27 +64738,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 15.8%. -65: The balanceable part of the MD step is 44%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 6.9%. +65: Average load imbalance: 12.4%. +65: The balanceable part of the MD step is 36%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 4.4%. 65: -65: NOTE: 6.9 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 44 % of the run time was spent communicating energies, +65: NOTE: 56 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.172 0.043 396.4 +65: Time: 0.301 0.093 323.0 65: (ns/day) (hour/ns) -65: Performance: 17.888 1.342 +65: Performance: 8.355 2.873 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (70 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (297 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -64690,7 +64793,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64726,22 +64829,31 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 3.5%. -65: The balanceable part of the MD step is 60%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 2.1%. +65: Average load imbalance: 24.8%. +65: The balanceable part of the MD step is 37%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 9.1%. 65: +65: NOTE: 9.1 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 15 % of the run time was spent in domain decomposition, -65: 5 % of the run time was spent in pair search, +65: NOTE: 17 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 14 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.008 0.505 397.8 +65: Time: 1.524 0.401 380.2 65: (ns/day) (hour/ns) -65: Performance: 1.541 15.576 +65: Performance: 1.939 12.376 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (637 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (540 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -64783,7 +64895,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64819,21 +64931,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 6.4%. -65: The balanceable part of the MD step is 31%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 2.0%. +65: Average load imbalance: 18.0%. +65: The balanceable part of the MD step is 41%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 7.4%. 65: +65: NOTE: 7.4 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 56 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.096 0.024 398.0 +65: Time: 0.294 0.086 341.9 65: (ns/day) (hour/ns) -65: Performance: 32.362 0.742 +65: Performance: 9.041 2.655 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (123 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (328 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -64875,7 +64993,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -64911,21 +65029,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 12.5%. -65: The balanceable part of the MD step is 40%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 5.0%. +65: Average load imbalance: 11.1%. +65: The balanceable part of the MD step is 39%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 4.4%. 65: 65: -65: NOTE: 45 % of the run time was spent communicating energies, +65: NOTE: 51 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.037 0.009 396.3 +65: Time: 0.271 0.068 398.9 65: (ns/day) (hour/ns) -65: Performance: 83.885 0.286 +65: Performance: 11.434 2.099 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (29 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (267 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -64966,7 +65084,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -65002,27 +65120,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 12.4%. -65: The balanceable part of the MD step is 49%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 6.1%. +65: Average load imbalance: 9.2%. +65: The balanceable part of the MD step is 50%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 4.6%. 65: -65: NOTE: 6.1 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 44 % of the run time was spent communicating energies, +65: NOTE: 52 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.061 0.019 318.7 +65: Time: 0.254 0.068 376.8 65: (ns/day) (hour/ns) -65: Performance: 40.502 0.593 +65: Performance: 11.517 2.084 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (42 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (177 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 65: Parrinello-Rahman is not implemented in md-vv. @@ -65062,7 +65174,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 65: @@ -65096,16 +65208,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 16 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.010 396.8 +65: Time: 3.495 0.888 393.7 65: (ns/day) (hour/ns) -65: Performance: 80.460 0.298 +65: Performance: 0.876 27.405 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (45 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (1762 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -65141,7 +65253,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 65: @@ -65175,16 +65287,20 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 45 % of the run time was spent communicating energies, +65: NOTE: 56 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 27 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.033 0.008 396.5 +65: Time: 0.456 0.140 326.1 65: (ns/day) (hour/ns) -65: Performance: 94.188 0.255 +65: Performance: 5.561 4.316 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (38 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (336 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -65220,7 +65336,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 65: @@ -65258,12 +65374,12 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.252 0.064 391.3 +65: Time: 0.215 0.056 385.7 65: (ns/day) (hour/ns) -65: Performance: 12.074 1.988 +65: Performance: 13.980 1.717 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (163 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (236 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -65299,7 +65415,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 65: @@ -65333,20 +65449,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 15 % of the run time was spent in domain decomposition, -65: 4 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 13 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.688 0.176 390.9 +65: Time: 0.121 0.030 398.3 65: (ns/day) (hour/ns) -65: Performance: 4.420 5.430 +65: Performance: 25.624 0.937 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (347 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (266 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -65382,7 +65494,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 65: @@ -65416,16 +65528,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 34 % of the run time was spent communicating energies, +65: NOTE: 14 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.088 0.028 316.4 +65: Time: 1.144 0.297 385.6 65: (ns/day) (hour/ns) -65: Performance: 28.054 0.855 +65: Performance: 2.621 9.156 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (195 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (464 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -65461,7 +65573,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 65: @@ -65495,17 +65607,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 16 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 16 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.194 0.049 393.9 +65: Time: 1.143 0.296 385.6 65: (ns/day) (hour/ns) -65: Performance: 15.781 1.521 +65: Performance: 2.623 9.151 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (191 ms) -65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1891 ms total) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (460 ms) +65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (5137 ms total) 65: 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -65533,7 +65649,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -65552,7 +65668,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 2120494887 +65: Setting gen_seed to -1091178131 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -65563,20 +65679,24 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 3.7%. -65: The balanceable part of the MD step is 40%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 1.5%. +65: Average load imbalance: 2.6%. +65: The balanceable part of the MD step is 1%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.0%. 65: 65: -65: NOTE: 50 % of the run time was spent communicating energies, +65: NOTE: 37 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 29 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.124 0.031 399.1 +65: Time: 0.368 0.092 399.0 65: (ns/day) (hour/ns) -65: Performance: 50.068 0.479 +65: Performance: 16.869 1.423 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (52 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (324 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -65601,7 +65721,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -65620,7 +65740,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -33633445 +65: Setting gen_seed to -1081465361 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -65631,27 +65751,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 30.7%. -65: The balanceable part of the MD step is 34%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 10.6%. +65: Average load imbalance: 0.2%. +65: The balanceable part of the MD step is 31%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.1%. 65: -65: NOTE: 10.6 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 13 % of the run time was spent in domain decomposition, -65: 5 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 46 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.767 0.192 399.9 +65: Time: 0.131 0.033 397.9 65: (ns/day) (hour/ns) -65: Performance: 8.112 2.959 +65: Performance: 47.253 0.508 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (288 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (88 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -65677,7 +65790,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -65696,7 +65809,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 2011691999 +65: Setting gen_seed to -1519485005 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -65707,20 +65820,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.2%. -65: The balanceable part of the MD step is 51%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.1%. +65: Average load imbalance: 2.3%. +65: The balanceable part of the MD step is 48%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 1.1%. 65: 65: -65: NOTE: 49 % of the run time was spent communicating energies, +65: NOTE: 48 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.141 0.035 399.1 +65: Time: 0.108 0.027 397.2 65: (ns/day) (hour/ns) -65: Performance: 43.874 0.547 +65: Performance: 57.387 0.418 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (99 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (68 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -65745,7 +65858,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -65764,7 +65877,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 1878748911 +65: Setting gen_seed to -2793639 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -65775,34 +65888,38 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 22.3%. -65: The balanceable part of the MD step is 54%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 12.0%. +65: Average load imbalance: 18.8%. +65: The balanceable part of the MD step is 58%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 10.9%. 65: -65: NOTE: 12.0 % of the available CPU time was lost due to load imbalance +65: NOTE: 10.9 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 7 % of the run time was spent communicating energies, +65: NOTE: 11 % of the run time was spent in domain decomposition, +65: 3 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 5 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.095 0.524 399.9 +65: Time: 5.520 1.380 400.0 65: (ns/day) (hour/ns) -65: Performance: 2.969 8.084 +65: Performance: 1.127 21.299 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (764 ms) -65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (1204 ms total) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (1538 ms) +65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (2020 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 28 tests from 7 test suites ran. (9549 ms total) +65: [==========] 28 tests from 7 test suites ran. (25937 ms total) 65: [ PASSED ] 27 tests. 65: [ SKIPPED ] 1 test, listed below: 65: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -65/85 Test #65: MdrunTestsTwoRanks ........................ Passed 9.58 sec +65/85 Test #65: MdrunTestsTwoRanks ........................ Passed 26.04 sec test 66 Start 66: MdrunSingleRankAlgorithmsTests @@ -65829,7 +65946,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.023 to 1.158 66: @@ -65845,7 +65962,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Alanine dipeptide in vacuo' 66: 200 steps, 0.4 ps. -66: Setting the LD random seed to -1781073033 +66: Setting the LD random seed to -621346838 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -65878,11 +65995,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.073 0.036 199.6 +66: Time: 1.111 0.555 199.9 66: (ns/day) (hour/ns) -66: Performance: 953.003 0.025 -66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (125 ms) -66: [----------] 1 test from DispersionCorrectionTest (125 ms total) +66: Performance: 62.533 0.384 +66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (976 ms) +66: [----------] 1 test from DispersionCorrectionTest (976 ms total) 66: 66: [----------] 1 test from OriresTest 66: [ RUN ] OriresTest.OriresCanRun @@ -65896,7 +66013,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. 66: Changing nstlist from 10 to 25, rlist from 1.07 to 1.203 @@ -65912,7 +66029,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 66: 10 steps, 0.0 ps. -66: Setting the LD random seed to -16642 +66: Setting the LD random seed to -1103702017 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -65938,15 +66055,12 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 37 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.115 0.058 199.7 +66: Time: 0.260 0.130 199.8 66: (ns/day) (hour/ns) -66: Performance: 32.878 0.730 -66: [ OK ] OriresTest.OriresCanRun (698 ms) -66: [----------] 1 test from OriresTest (699 ms total) +66: Performance: 14.619 1.642 +66: [ OK ] OriresTest.OriresCanRun (940 ms) +66: [----------] 1 test from OriresTest (940 ms total) 66: 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -65966,7 +66080,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -65979,7 +66093,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -781730053 +66: Setting the LD random seed to -1414283814 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -65998,13 +66112,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 3.249 1.624 200.0 +66: Time: 0.190 0.095 199.7 66: (ns/day) (hour/ns) -66: Performance: 2.792 8.595 +66: Performance: 47.583 0.504 66: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 66: -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (2699 ms) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1620 ms) 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 66: The supported numbers are > 1. @@ -66036,7 +66150,7 @@ 66: 66: 66: There were 4 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -66049,7 +66163,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -17105413 +66: Setting the LD random seed to -553797705 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -66066,18 +66180,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.128 0.564 200.0 +66: Time: 0.158 0.079 199.7 66: (ns/day) (hour/ns) -66: Performance: 8.038 2.986 +66: Performance: 57.250 0.419 66: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (1022 ms) -66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (3722 ms total) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (587 ms) +66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (2209 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 5 tests from 3 test suites ran. (5255 ms total) +66: [==========] 5 tests from 3 test suites ran. (4658 ms total) 66: [ PASSED ] 5 tests. -66/85 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 5.28 sec +66/85 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 4.72 sec test 67 Start 67: MdrunNonIntegratorTests @@ -66098,9 +66212,9 @@ 67: 67: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 67: total useful -67: Ewald all geom. 4xM 15.736 15.7356 0.0756 0.0400 -67: [ OK ] NonbondedBenchTest.BasicEndToEndTest (22 ms) -67: [----------] 1 test from NonbondedBenchTest (22 ms total) +67: Ewald all geom. 4xM 161.200 161.2002 0.0074 0.0039 +67: [ OK ] NonbondedBenchTest.BasicEndToEndTest (280 ms) +67: [----------] 1 test from NonbondedBenchTest (280 ms total) 67: 67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -66133,7 +66247,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -66154,9 +66268,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -4.7991062e+01 -67: Maximum force = 1.8629750e+02 on atom 13 -67: Norm of force = 8.7721970e+01 +67: Potential Energy = -4.7991047e+01 +67: Maximum force = 1.8629713e+02 on atom 13 +67: Norm of force = 8.7721867e+01 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -66165,7 +66279,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (330 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (7388 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -66196,7 +66310,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -66210,7 +66324,7 @@ 67: Polak-Ribiere Conjugate Gradients: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 4 -67: F-max = 3.02330e+02 on atom 3 +67: F-max = 3.02331e+02 on atom 3 67: F-Norm = 1.18024e+02 67: 67: @@ -66220,9 +66334,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -5.5862370e+01 -67: Maximum force = 4.2727301e+02 on atom 13 -67: Norm of force = 1.8452934e+02 +67: Potential Energy = -5.5862484e+01 +67: Maximum force = 4.2726132e+02 on atom 13 +67: Norm of force = 1.8452547e+02 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -66231,7 +66345,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (257 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (11569 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -66263,7 +66377,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -66284,9 +66398,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 3.1937723e+02 -67: Maximum force = 9.9988623e+03 on atom 9 -67: Norm of force = 4.6166987e+03 +67: Potential Energy = 3.1937714e+02 +67: Maximum force = 9.9988643e+03 on atom 9 +67: Norm of force = 4.6166996e+03 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -66297,7 +66411,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (108 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (8626 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -66333,7 +66447,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -66357,9 +66471,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.5174380e+02 -67: Maximum force = 7.4208838e+03 on atom 9 -67: Norm of force = 3.5693002e+03 +67: Potential Energy = 1.5174426e+02 +67: Maximum force = 7.4208862e+03 on atom 9 +67: Norm of force = 3.5692992e+03 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -66370,7 +66484,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (88 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (2743 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -66408,7 +66522,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -66431,9 +66545,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -1.5698462e+02 -67: Maximum force = 4.5705045e+02 on atom 17 -67: Norm of force = 1.8327341e+02 +67: Potential Energy = -1.5698431e+02 +67: Maximum force = 4.5699695e+02 on atom 17 +67: Norm of force = 1.8327127e+02 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -66452,7 +66566,7 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (22 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (3011 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -66494,7 +66608,7 @@ 67: 67: 67: There were 6 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -66510,8 +66624,8 @@ 67: Polak-Ribiere Conjugate Gradients: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 4 -67: F-max = 1.06799e+03 on atom 28 -67: F-Norm = 4.26916e+02 +67: F-max = 1.06801e+03 on atom 28 +67: F-Norm = 4.26922e+02 67: 67: 67: Energy minimization reached the maximum number of steps before the forces @@ -66520,9 +66634,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -1.6941095e+02 -67: Maximum force = 2.1832568e+02 on atom 17 -67: Norm of force = 7.9213569e+01 +67: Potential Energy = -1.6941071e+02 +67: Maximum force = 2.1830020e+02 on atom 17 +67: Norm of force = 7.9207704e+01 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -66541,8 +66655,8 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (24 ms) -67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (833 ms total) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (1602 ms) +67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (34943 ms total) 67: 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -66568,7 +66682,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -66595,7 +66709,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (17 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (789 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -66619,7 +66733,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -66649,7 +66763,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (20 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (1896 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -66679,7 +66793,7 @@ 67: There were 3 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -66713,7 +66827,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (25 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (1558 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -66745,7 +66859,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -66777,7 +66891,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (187 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (4856 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -66809,7 +66923,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -66833,9 +66947,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.5625763e+02 -67: Maximum force = 7.5018252e+03 on atom 9 -67: Norm of force = 3.6139025e+03 +67: Potential Energy = 1.5625757e+02 +67: Maximum force = 7.5018242e+03 on atom 9 +67: Norm of force = 3.6139019e+03 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -66844,7 +66958,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (181 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (14560 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -66882,7 +66996,7 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -66918,9 +67032,9 @@ 67: 67: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 67: but did not reach the requested Fmax < 10. -67: Potential Energy = 5.6111725e+02 -67: Maximum force = 1.2685491e+04 on atom 10 -67: Norm of force = 6.0643622e+03 +67: Potential Energy = 5.6111731e+02 +67: Maximum force = 1.2685497e+04 on atom 10 +67: Norm of force = 6.0643635e+03 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -66929,8 +67043,8 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (139 ms) -67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (588 ms total) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (13944 ms) +67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (37605 ms total) 67: 67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -66952,7 +67066,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -66982,10 +67096,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.023 0.012 199.2 +67: Time: 25.025 12.513 200.0 67: (ns/day) (hour/ns) -67: Performance: 124.992 0.192 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.117 204.454 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -67001,18 +67115,18 @@ 67: trr version: GMX_trn_file (single precision) 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 16 % of the run time was spent in pair search, +67: NOTE: 52 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 192.8 +67: Time: 13.392 6.696 200.0 67: (ns/day) (hour/ns) -67: Performance: 3377.518 0.007 +67: Performance: 0.219 109.415 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (28 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (21116 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -67032,7 +67146,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -67061,11 +67175,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 100 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.033 0.016 199.7 +67: Time: 7.536 3.768 200.0 67: (ns/day) (hour/ns) -67: Performance: 89.327 0.269 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.390 61.573 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -67080,18 +67197,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 18 % of the run time was spent in pair search, +67: NOTE: 25 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 192.5 +67: Time: 0.001 0.001 193.8 67: (ns/day) (hour/ns) -67: Performance: 3430.175 0.007 +67: Performance: 2639.500 0.009 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (29 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (4600 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -67106,7 +67223,7 @@ 67: Number of degrees of freedom in T-Coupling group System is 33.00 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 67: @@ -67136,11 +67253,13 @@ 67: 67: Writing final coordinates. 67: +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.086 0.043 199.7 +67: Time: 26.225 13.113 200.0 67: (ns/day) (hour/ns) -67: Performance: 33.965 0.707 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.112 214.259 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 67: @@ -67156,18 +67275,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 44 % of the run time was spent in pair search, +67: NOTE: 26 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.347 0.173 200.0 +67: Time: 0.001 0.001 193.1 67: (ns/day) (hour/ns) -67: Performance: 8.468 2.834 +67: Performance: 2598.310 0.009 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (241 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (14357 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -67182,7 +67301,7 @@ 67: Number of degrees of freedom in T-Coupling group System is 33.00 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 67: @@ -67213,10 +67332,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.062 0.031 199.7 +67: Time: 0.554 0.277 199.9 67: (ns/day) (hour/ns) -67: Performance: 47.692 0.503 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 5.298 4.530 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 67: @@ -67232,18 +67351,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 19 % of the run time was spent in pair search, +67: NOTE: 22 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 192.2 +67: Time: 0.001 0.001 190.3 67: (ns/day) (hour/ns) -67: Performance: 3512.311 0.007 +67: Performance: 2137.611 0.011 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (64 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (561 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -67270,7 +67389,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -67301,11 +67420,13 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.063 0.031 199.6 +67: Time: 56.688 28.344 200.0 67: (ns/day) (hour/ns) -67: Performance: 46.759 0.513 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.052 463.140 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -67320,18 +67441,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 62 % of the run time was spent in pair search, +67: NOTE: 77 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.035 0.018 199.8 +67: Time: 0.792 0.415 190.7 67: (ns/day) (hour/ns) -67: Performance: 83.931 0.286 +67: Performance: 3.538 6.784 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (322 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (40775 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -67358,7 +67479,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -67389,14 +67510,14 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 12 % of the run time was spent in pair search, +67: NOTE: 45 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.156 0.078 199.9 +67: Time: 1.790 0.895 200.0 67: (ns/day) (hour/ns) -67: Performance: 18.816 1.276 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 1.641 14.628 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -67411,18 +67532,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 18 % of the run time was spent in pair search, +67: NOTE: 41 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 192.2 +67: Time: 1.921 0.961 200.0 67: (ns/day) (hour/ns) -67: Performance: 3289.158 0.007 +67: Performance: 1.529 15.695 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (355 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (15314 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -67444,7 +67565,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 67: @@ -67476,11 +67597,13 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.061 0.031 199.6 +67: Time: 11.736 5.868 200.0 67: (ns/day) (hour/ns) -67: Performance: 48.147 0.498 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.250 95.884 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 67: @@ -67496,18 +67619,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 24 % of the run time was spent in pair search, +67: NOTE: 35 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.011 0.005 199.2 +67: Time: 2.633 1.316 200.0 67: (ns/day) (hour/ns) -67: Performance: 269.151 0.089 +67: Performance: 1.116 21.511 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (341 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (19528 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -67529,7 +67652,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 67: @@ -67561,11 +67684,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 24 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.023 0.011 199.1 +67: Time: 1.120 0.560 200.0 67: (ns/day) (hour/ns) -67: Performance: 128.764 0.186 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 2.622 9.154 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 67: @@ -67581,18 +67707,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 18 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.001 192.0 +67: Time: 0.001 0.001 193.4 67: (ns/day) (hour/ns) -67: Performance: 2242.662 0.011 +67: Performance: 2713.918 0.009 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (279 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (14438 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -67632,7 +67758,7 @@ 67: 67: 67: There were 6 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Update groups can not be used for this system because an incompatible virtual site type is used @@ -67675,11 +67801,13 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.015 0.008 198.4 +67: Time: 5.800 2.900 200.0 67: (ns/day) (hour/ns) -67: Performance: 193.681 0.124 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.506 47.388 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Update groups can not be used for this system because an incompatible virtual site type is used @@ -67696,18 +67824,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 61 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 193.8 +67: Time: 1.491 0.745 200.0 67: (ns/day) (hour/ns) -67: Performance: 1533.249 0.016 +67: Performance: 1.970 12.180 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (33 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (7298 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -67747,7 +67875,7 @@ 67: 67: 67: There were 6 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Update groups can not be used for this system because an incompatible virtual site type is used @@ -67791,10 +67919,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.019 0.010 198.8 +67: Time: 0.423 0.212 199.9 67: (ns/day) (hour/ns) -67: Performance: 149.776 0.160 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 6.942 3.457 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Update groups can not be used for this system because an incompatible virtual site type is used @@ -67811,18 +67939,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 62 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 193.5 +67: Time: 1.275 0.638 200.0 67: (ns/day) (hour/ns) -67: Performance: 1545.558 0.016 +67: Performance: 2.304 10.417 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (36 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (1393 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -67856,7 +67984,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 67: @@ -67901,10 +68029,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.024 0.012 199.1 +67: Time: 0.949 0.475 199.9 67: (ns/day) (hour/ns) -67: Performance: 124.188 0.193 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 3.095 7.755 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 67: @@ -67922,18 +68050,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 193.9 +67: Time: 0.003 0.001 192.8 67: (ns/day) (hour/ns) -67: Performance: 1492.754 0.016 +67: Performance: 1114.233 0.022 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (127 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (5939 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -67967,7 +68095,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 67: @@ -68012,10 +68140,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.037 0.019 199.4 +67: Time: 9.040 4.520 200.0 67: (ns/day) (hour/ns) -67: Performance: 79.157 0.303 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.325 73.861 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 67: @@ -68033,19 +68161,19 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 16 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 193.9 +67: Time: 0.002 0.001 192.1 67: (ns/day) (hour/ns) -67: Performance: 1500.023 0.016 +67: Performance: 1248.853 0.019 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (91 ms) -67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1953 ms total) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (12198 ms) +67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (157523 ms total) 67: 67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -68075,7 +68203,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68113,10 +68241,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.051 0.025 199.4 +67: Time: 0.552 0.276 199.9 67: (ns/day) (hour/ns) -67: Performance: 57.985 0.414 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 5.318 4.513 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68131,18 +68259,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 16 % of the run time was spent in pair search, +67: NOTE: 23 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 186.7 +67: Time: 1.643 0.822 199.9 67: (ns/day) (hour/ns) -67: Performance: 1425.733 0.017 +67: Performance: 1.787 13.428 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (43 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (2388 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -68170,7 +68298,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68208,10 +68336,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.033 0.017 199.1 +67: Time: 2.223 1.111 200.0 67: (ns/day) (hour/ns) -67: Performance: 88.313 0.272 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 1.321 18.161 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68226,18 +68354,17 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 15 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 186.5 +67: Time: 10.673 5.337 200.0 67: (ns/day) (hour/ns) -67: Performance: 1439.391 0.017 +67: Performance: 0.275 87.203 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (37 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (7704 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -68265,7 +68392,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68302,11 +68429,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 12 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.036 0.018 199.2 +67: Time: 7.880 3.940 200.0 67: (ns/day) (hour/ns) -67: Performance: 80.320 0.299 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.373 64.383 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68321,15 +68451,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 17 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.009 0.004 196.1 +67: Time: 0.003 0.002 178.0 67: (ns/day) (hour/ns) -67: Performance: 335.764 0.071 +67: Performance: 895.175 0.027 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (90 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (6227 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -68357,7 +68490,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68394,11 +68527,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 22 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.055 0.027 199.5 +67: Time: 5.200 2.600 200.0 67: (ns/day) (hour/ns) -67: Performance: 53.683 0.447 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.565 42.487 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68413,18 +68549,15 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 13 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 177.6 +67: Time: 0.163 0.082 199.0 67: (ns/day) (hour/ns) -67: Performance: 1136.851 0.021 +67: Performance: 17.983 1.335 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (68 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (5623 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -68452,7 +68585,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68490,10 +68623,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.023 0.011 198.8 +67: Time: 0.419 0.210 199.9 67: (ns/day) (hour/ns) -67: Performance: 129.329 0.186 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 7.001 3.428 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68508,18 +68641,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 13 % of the run time was spent in pair search, +67: NOTE: 16 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 177.5 +67: Time: 0.003 0.002 156.9 67: (ns/day) (hour/ns) -67: Performance: 1140.217 0.021 +67: Performance: 888.590 0.027 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (62 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (1048 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -68547,7 +68680,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68584,11 +68717,13 @@ 67: 67: Writing final coordinates. 67: +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.040 0.020 199.3 +67: Time: 2.073 1.036 200.0 67: (ns/day) (hour/ns) -67: Performance: 72.409 0.331 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 1.417 16.934 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68603,18 +68738,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 13 % of the run time was spent in pair search, +67: NOTE: 48 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 176.8 +67: Time: 0.372 0.187 199.4 67: (ns/day) (hour/ns) -67: Performance: 1124.606 0.021 +67: Performance: 7.868 3.050 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (47 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (2764 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -68642,7 +68777,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68680,10 +68815,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.047 0.024 199.4 +67: Time: 10.016 5.008 200.0 67: (ns/day) (hour/ns) -67: Performance: 61.837 0.388 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.293 81.834 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68698,18 +68833,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 17 % of the run time was spent in pair search, +67: NOTE: 29 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.001 179.9 +67: Time: 0.411 0.206 199.6 67: (ns/day) (hour/ns) -67: Performance: 1011.924 0.024 +67: Performance: 7.142 3.360 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (72 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (7345 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -68737,7 +68872,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68774,11 +68909,13 @@ 67: 67: Writing final coordinates. 67: +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.039 0.020 199.2 +67: Time: 2.536 1.268 200.0 67: (ns/day) (hour/ns) -67: Performance: 74.299 0.323 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 1.158 20.724 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68793,18 +68930,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 17 % of the run time was spent in pair search, +67: NOTE: 74 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 177.5 +67: Time: 0.666 0.334 199.7 67: (ns/day) (hour/ns) -67: Performance: 1119.294 0.021 +67: Performance: 4.402 5.452 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (68 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (3514 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -68832,7 +68969,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68869,11 +69006,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 16 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.022 0.011 198.6 +67: Time: 5.451 2.726 200.0 67: (ns/day) (hour/ns) -67: Performance: 134.979 0.178 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.539 44.539 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68888,18 +69028,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 16 % of the run time was spent in pair search, +67: NOTE: 49 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.001 179.2 +67: Time: 9.872 4.937 200.0 67: (ns/day) (hour/ns) -67: Performance: 1052.373 0.023 +67: Performance: 0.298 80.664 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (40 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (10112 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -68927,7 +69067,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68965,10 +69105,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.075 0.038 199.6 +67: Time: 4.072 2.036 200.0 67: (ns/day) (hour/ns) -67: Performance: 38.978 0.616 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.721 33.271 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -68983,18 +69123,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 50 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 185.2 +67: Time: 1.554 0.778 199.9 67: (ns/day) (hour/ns) -67: Performance: 1272.850 0.019 +67: Performance: 1.889 12.704 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (76 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (5068 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -69022,7 +69162,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69059,11 +69199,13 @@ 67: 67: Writing final coordinates. 67: +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.047 0.024 199.3 +67: Time: 1.136 0.568 199.9 67: (ns/day) (hour/ns) -67: Performance: 61.721 0.389 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 2.585 9.284 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69078,18 +69220,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 25 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 175.4 +67: Time: 0.619 0.310 199.9 67: (ns/day) (hour/ns) -67: Performance: 1234.093 0.019 +67: Performance: 4.745 5.058 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (54 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (1751 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -69117,7 +69259,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69154,11 +69296,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 29 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.048 0.024 199.8 +67: Time: 1.793 0.897 200.0 67: (ns/day) (hour/ns) -67: Performance: 60.913 0.394 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 1.638 14.649 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69173,18 +69318,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 69 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 175.4 +67: Time: 1.041 0.521 199.9 67: (ns/day) (hour/ns) -67: Performance: 1240.305 0.019 +67: Performance: 2.819 8.514 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (52 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (2495 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -69212,7 +69357,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69249,11 +69394,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 15 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.036 0.018 199.7 +67: Time: 12.784 6.392 200.0 67: (ns/day) (hour/ns) -67: Performance: 82.406 0.291 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.230 104.450 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69268,18 +69416,15 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 175.1 +67: Time: 0.427 0.214 199.8 67: (ns/day) (hour/ns) -67: Performance: 1310.486 0.018 +67: Performance: 6.880 3.489 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (53 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (7295 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -69307,7 +69452,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69344,14 +69489,14 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 17 % of the run time was spent in pair search, +67: NOTE: 53 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.048 0.024 199.8 +67: Time: 1.272 0.636 200.0 67: (ns/day) (hour/ns) -67: Performance: 60.928 0.394 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 2.308 10.397 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69366,18 +69511,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 44 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 175.6 +67: Time: 2.530 1.266 199.9 67: (ns/day) (hour/ns) -67: Performance: 1307.427 0.018 +67: Performance: 1.161 20.680 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (62 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (2331 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -69405,7 +69550,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69442,11 +69587,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 25 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.040 0.020 199.7 +67: Time: 3.737 1.869 200.0 67: (ns/day) (hour/ns) -67: Performance: 72.953 0.329 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.786 30.531 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69461,18 +69609,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 25 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 175.8 +67: Time: 0.006 0.003 189.7 67: (ns/day) (hour/ns) -67: Performance: 1298.607 0.018 +67: Performance: 440.074 0.055 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (57 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (2429 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -69500,7 +69648,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69537,11 +69685,13 @@ 67: 67: Writing final coordinates. 67: +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.040 0.020 199.7 +67: Time: 1.161 0.581 200.0 67: (ns/day) (hour/ns) -67: Performance: 73.224 0.328 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 2.530 9.486 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69556,18 +69706,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 11 % of the run time was spent in pair search, +67: NOTE: 75 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.001 179.2 +67: Time: 1.186 0.594 199.9 67: (ns/day) (hour/ns) -67: Performance: 1031.062 0.023 +67: Performance: 2.475 9.699 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (54 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (2218 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -69595,7 +69745,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69632,11 +69782,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 16 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.024 0.012 199.6 +67: Time: 4.407 2.204 200.0 67: (ns/day) (hour/ns) -67: Performance: 123.155 0.195 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.667 36.009 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69651,18 +69804,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 56 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 176.0 +67: Time: 0.675 0.338 199.7 67: (ns/day) (hour/ns) -67: Performance: 1303.002 0.018 +67: Performance: 4.345 5.524 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (57 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (3764 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -69690,7 +69843,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69727,11 +69880,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 59 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.040 0.020 199.7 +67: Time: 0.776 0.388 200.0 67: (ns/day) (hour/ns) -67: Performance: 73.054 0.329 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 3.785 6.340 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69746,18 +69902,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 11 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 175.8 +67: Time: 0.005 0.003 188.1 67: (ns/day) (hour/ns) -67: Performance: 1291.529 0.019 +67: Performance: 517.915 0.046 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (54 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (752 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -69785,7 +69941,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69823,10 +69979,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.048 0.024 199.8 +67: Time: 0.445 0.222 199.9 67: (ns/day) (hour/ns) -67: Performance: 60.864 0.394 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 6.604 3.634 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69841,18 +69997,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 17 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 175.8 +67: Time: 0.002 0.002 154.9 67: (ns/day) (hour/ns) -67: Performance: 1310.486 0.018 +67: Performance: 921.831 0.026 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (63 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (726 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -69880,7 +70036,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69917,11 +70073,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 28 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.023 0.012 199.6 +67: Time: 2.441 1.221 200.0 67: (ns/day) (hour/ns) -67: Performance: 127.261 0.189 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 1.203 19.944 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -69936,18 +70095,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 61 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 175.7 +67: Time: 0.523 0.262 199.7 67: (ns/day) (hour/ns) -67: Performance: 1307.149 0.018 +67: Performance: 5.611 4.277 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (53 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (2268 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -69975,7 +70134,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -70012,11 +70171,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 56 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.025 0.013 199.6 +67: Time: 0.744 0.372 200.0 67: (ns/day) (hour/ns) -67: Performance: 116.030 0.207 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 3.949 6.077 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -70031,15 +70193,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 52 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.018 0.009 196.9 +67: Time: 1.203 0.602 199.9 67: (ns/day) (hour/ns) -67: Performance: 160.436 0.150 +67: Performance: 2.441 9.831 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (58 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (1656 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -70067,7 +70232,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -70104,11 +70269,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 25 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.042 0.021 199.8 +67: Time: 3.353 1.677 200.0 67: (ns/day) (hour/ns) -67: Performance: 70.638 0.340 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.876 27.396 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -70123,18 +70291,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 17 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 175.5 +67: Time: 0.003 0.002 161.1 67: (ns/day) (hour/ns) -67: Performance: 1298.881 0.018 +67: Performance: 896.217 0.027 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (57 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (2691 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -70156,7 +70324,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70195,10 +70363,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.031 0.016 199.0 +67: Time: 1.136 0.568 200.0 67: (ns/day) (hour/ns) -67: Performance: 93.726 0.256 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 2.585 9.283 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70214,18 +70382,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 16 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 176.3 +67: Time: 0.003 0.002 153.8 67: (ns/day) (hour/ns) -67: Performance: 1280.789 0.019 +67: Performance: 848.333 0.028 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (90 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (1559 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -70247,7 +70415,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70286,10 +70454,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.039 0.020 199.3 +67: Time: 0.267 0.133 199.8 67: (ns/day) (hour/ns) -67: Performance: 74.132 0.324 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 11.006 2.181 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70305,18 +70473,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 15 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 173.2 +67: Time: 0.003 0.002 153.7 67: (ns/day) (hour/ns) -67: Performance: 1259.320 0.019 +67: Performance: 774.625 0.031 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (69 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (396 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -70338,7 +70506,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70376,11 +70544,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 48 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.039 0.020 199.2 +67: Time: 1.160 0.580 200.0 67: (ns/day) (hour/ns) -67: Performance: 74.787 0.321 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 2.531 9.482 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70396,18 +70567,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 63 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 174.4 +67: Time: 1.243 0.622 199.9 67: (ns/day) (hour/ns) -67: Performance: 1264.749 0.019 +67: Performance: 2.362 10.161 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (92 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (2659 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -70429,7 +70600,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70468,10 +70639,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.047 0.024 199.4 +67: Time: 3.444 1.722 200.0 67: (ns/day) (hour/ns) -67: Performance: 61.754 0.389 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.853 28.138 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70487,18 +70658,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 16 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 176.5 +67: Time: 0.003 0.002 163.4 67: (ns/day) (hour/ns) -67: Performance: 1274.430 0.019 +67: Performance: 766.720 0.031 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (107 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (2632 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -70520,7 +70691,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70559,10 +70730,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.031 0.016 199.1 +67: Time: 1.880 0.940 200.0 67: (ns/day) (hour/ns) -67: Performance: 93.756 0.256 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 1.562 15.361 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70578,18 +70749,17 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 15 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 176.5 +67: Time: 2.178 1.090 199.9 67: (ns/day) (hour/ns) -67: Performance: 1253.937 0.019 +67: Performance: 1.348 17.803 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (88 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (3235 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -70611,7 +70781,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70649,11 +70819,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 21 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.023 0.011 198.6 +67: Time: 1.000 0.500 200.0 67: (ns/day) (hour/ns) -67: Performance: 128.466 0.187 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 2.936 8.174 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70669,18 +70842,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 17 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 165.1 +67: Time: 0.003 0.002 163.2 67: (ns/day) (hour/ns) -67: Performance: 1138.321 0.021 +67: Performance: 952.473 0.025 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (92 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (1956 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -70702,7 +70875,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70741,10 +70914,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.021 0.010 198.6 +67: Time: 1.840 0.920 200.0 67: (ns/day) (hour/ns) -67: Performance: 140.358 0.171 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 1.597 15.032 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70760,18 +70933,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 71 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 171.2 +67: Time: 1.066 0.534 199.9 67: (ns/day) (hour/ns) -67: Performance: 1149.150 0.021 +67: Performance: 2.753 8.719 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (87 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (2967 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -70793,7 +70966,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70832,10 +71005,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.055 0.028 199.5 +67: Time: 1.136 0.568 200.0 67: (ns/day) (hour/ns) -67: Performance: 52.960 0.453 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 2.585 9.283 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70851,18 +71024,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 39 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 173.2 +67: Time: 1.156 0.579 199.9 67: (ns/day) (hour/ns) -67: Performance: 1285.600 0.019 +67: Performance: 2.539 9.453 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (111 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (2592 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -70884,7 +71057,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70923,10 +71096,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.063 0.032 199.5 +67: Time: 1.972 0.986 200.0 67: (ns/day) (hour/ns) -67: Performance: 46.225 0.519 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 1.490 16.110 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -70942,18 +71115,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 44 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 175.1 +67: Time: 0.331 0.166 199.6 67: (ns/day) (hour/ns) -67: Performance: 1194.376 0.020 +67: Performance: 8.866 2.707 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (108 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (3059 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -70975,7 +71148,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -71014,10 +71187,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.029 0.014 199.0 +67: Time: 7.623 3.812 200.0 67: (ns/day) (hour/ns) -67: Performance: 102.150 0.235 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.385 62.281 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -71033,15 +71206,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 55 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.015 0.008 193.9 +67: Time: 2.747 1.374 199.9 67: (ns/day) (hour/ns) -67: Performance: 186.391 0.129 +67: Performance: 1.069 22.449 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (91 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (7423 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -71063,7 +71239,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -71101,11 +71277,14 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 12 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.036 0.018 199.1 +67: Time: 3.016 1.508 200.0 67: (ns/day) (hour/ns) -67: Performance: 80.536 0.298 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.974 24.646 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 67: @@ -71121,21 +71300,24 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 48 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.004 0.002 175.1 +67: Time: 4.578 2.289 200.0 67: (ns/day) (hour/ns) -67: Performance: 730.534 0.033 +67: Performance: 0.642 37.405 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (94 ms) -67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2324 ms total) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (5678 ms) +67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (116431 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 58 tests from 5 test suites ran. (6357 ms total) +67: [==========] 58 tests from 5 test suites ran. (350609 ms total) 67: [ PASSED ] 58 tests. -67/85 Test #67: MdrunNonIntegratorTests ................... Passed 6.38 sec +67/85 Test #67: MdrunNonIntegratorTests ................... Passed 350.95 sec test 68 Start 68: MdrunTpiTests @@ -71148,7 +71330,7 @@ 68: [ RUN ] Simple/TpiTest.ReproducesOutput/0 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 1308.00 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 68: TPI is not implemented for GPUs. 68: @@ -71173,11 +71355,11 @@ 68: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] Simple/TpiTest.ReproducesOutput/0 (370 ms) +68: [ OK ] Simple/TpiTest.ReproducesOutput/0 (6428 ms) 68: [ RUN ] Simple/TpiTest.ReproducesOutput/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 1308.00 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 68: TPI is not implemented for GPUs. 68: @@ -71202,13 +71384,13 @@ 68: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] Simple/TpiTest.ReproducesOutput/1 (369 ms) -68: [----------] 2 tests from Simple/TpiTest (740 ms total) +68: [ OK ] Simple/TpiTest.ReproducesOutput/1 (5872 ms) +68: [----------] 2 tests from Simple/TpiTest (12300 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 2 tests from 1 test suite ran. (802 ms total) +68: [==========] 2 tests from 1 test suite ran. (12946 ms total) 68: [ PASSED ] 2 tests. -68/85 Test #68: MdrunTpiTests ............................. Passed 0.82 sec +68/85 Test #68: MdrunTpiTests ............................. Passed 13.32 sec test 69 Start 69: MdrunMpiTests @@ -71240,7 +71422,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -71256,19 +71438,16 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 16 % of the run time was spent in domain decomposition, -69: 10 % of the run time was spent in pair search, +69: NOTE: 64 % of the run time was spent in domain decomposition, +69: 6 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: -69: NOTE: 5 % of the run time was spent communicating energies, -69: you might want to increase some nst* mdp options -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 380.1 +69: Time: 7.778 1.945 400.0 69: (ns/day) (hour/ns) -69: Performance: 261.936 0.092 +69: Performance: 0.044 540.184 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1242104409 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1207962721 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -71277,7 +71456,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.OneQuantumMol (21 ms) +69: [ OK ] MimicTest.OneQuantumMol (5692 ms) 69: [ RUN ] MimicTest.AllQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -71300,7 +71479,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -71316,16 +71495,16 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 18 % of the run time was spent in domain decomposition, -69: 10 % of the run time was spent in pair search, +69: NOTE: 78 % of the run time was spent in domain decomposition, +69: 4 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 377.7 +69: Time: 11.969 3.048 392.7 69: (ns/day) (hour/ns) -69: Performance: 286.586 0.084 +69: Performance: 0.028 846.648 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1086591001 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -285215809 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -71334,7 +71513,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.AllQuantumMol (19 ms) +69: [ OK ] MimicTest.AllQuantumMol (5467 ms) 69: [ RUN ] MimicTest.TwoQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -71357,7 +71536,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -71373,16 +71552,16 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 18 % of the run time was spent in domain decomposition, -69: 9 % of the run time was spent in pair search, +69: NOTE: 55 % of the run time was spent in domain decomposition, +69: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 378.1 +69: Time: 6.152 1.538 400.0 69: (ns/day) (hour/ns) -69: Performance: 287.381 0.084 +69: Performance: 0.056 427.263 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1147174977 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2112468907 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -71391,7 +71570,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.TwoQuantumMol (16 ms) +69: [ OK ] MimicTest.TwoQuantumMol (5432 ms) 69: [ RUN ] MimicTest.BondCuts 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -71414,7 +71593,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -71430,16 +71609,16 @@ 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 14 % of the run time was spent in domain decomposition, -69: 13 % of the run time was spent in pair search, +69: NOTE: 70 % of the run time was spent in domain decomposition, +69: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.000 385.5 +69: Time: 14.266 3.566 400.0 69: (ns/day) (hour/ns) -69: Performance: 203.417 0.118 +69: Performance: 0.024 990.681 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -180421249 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1120436557 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -71456,8 +71635,8 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.BondCuts (35 ms) -69: [----------] 4 tests from MimicTest (92 ms total) +69: [ OK ] MimicTest.BondCuts (4922 ms) +69: [----------] 4 tests from MimicTest (21515 ms total) 69: 69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 69: Generating 1-4 interactions: fudge = 0.5 @@ -71500,7 +71679,7 @@ 69: 69: 69: There was 1 NOTE -69: Setting the LD random seed to -536875266 +69: Setting the LD random seed to 917502898 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -71509,7 +71688,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: Setting the LD random seed to -13107208 +69: Setting the LD random seed to -1158152225 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -71526,7 +71705,7 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: Setting the LD random seed to 926914027 +69: Setting the LD random seed to -3162149 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -71541,7 +71720,7 @@ 69: Estimate for the relative computational load of the PME mesh part: 1.00 69: 69: This run will generate roughly 0 Mb of data -69: Setting the LD random seed to 771424247 +69: Setting the LD random seed to 267845084 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -71565,7 +71744,7 @@ 69: 69: This run will generate roughly 0 Mb of data 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -71583,20 +71762,25 @@ 69: 69: 69: Dynamic load balancing report: -69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 1.1%. -69: The balanceable part of the MD step is 56%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.6%. +69: DLB was turned on during the run due to measured imbalance. +69: Average load imbalance: 36.4%. +69: The balanceable part of the MD step is 44%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 16.1%. +69: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 69: +69: NOTE: 16.1 % of the available CPU time was lost due to load imbalance +69: in the domain decomposition. +69: You can consider manually changing the decomposition (option -dd); +69: e.g. by using fewer domains along the box dimension in which there is +69: considerable inhomogeneity in the simulated system. 69: -69: NOTE: 38 % of the run time was spent communicating energies, -69: you might want to increase some nst* mdp options +69: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.060 0.020 302.1 +69: Time: 69.990 17.745 394.4 69: (ns/day) (hour/ns) -69: Performance: 91.195 0.263 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (122 ms) +69: Performance: 0.102 234.727 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (20606 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 69: Test configuration is invalid: @@ -71611,7 +71795,7 @@ 69: 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 10 to 50, rlist from 1.009 to 1.151 69: @@ -71628,14 +71812,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 13 % of the run time was spent communicating energies, -69: you might want to increase some nst* mdp options -69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.221 0.305 399.9 +69: Time: 72.552 18.236 397.9 69: (ns/day) (hour/ns) -69: Performance: 5.944 4.038 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (389 ms) +69: Performance: 0.099 241.216 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (21091 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 69: Test configuration is invalid: @@ -71650,7 +71831,7 @@ 69: 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -71669,25 +71850,20 @@ 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 6.0%. -69: The balanceable part of the MD step is 1%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.1%. -69: +69: Average load imbalance: 8.9%. +69: The balanceable part of the MD step is 0%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 0.0%. 69: -69: NOTE: 34 % of the run time was spent in domain decomposition, -69: 7 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) 69: -69: NOTE: 11 % of the run time was spent communicating energies, -69: you might want to increase some nst* mdp options +69: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.331 0.084 395.5 +69: Time: 99.568 25.026 397.9 69: (ns/day) (hour/ns) -69: Performance: 21.658 1.108 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (643 ms) +69: Performance: 0.073 331.031 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (33983 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -71704,10 +71880,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.561 0.146 383.6 +69: Time: 64.957 16.306 398.4 69: (ns/day) (hour/ns) -69: Performance: 12.415 1.933 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (395 ms) +69: Performance: 0.111 215.692 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (22167 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 69: Test configuration is invalid: @@ -71715,7 +71891,7 @@ 69: 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 10 to 100, rlist from 1 to 1 69: @@ -71732,16 +71908,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 15 % of the run time was spent communicating energies, -69: you might want to increase some nst* mdp options +69: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.125 0.035 353.2 +69: Time: 135.328 33.940 398.7 69: (ns/day) (hour/ns) -69: Performance: 51.467 0.466 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (100 ms) +69: Performance: 0.053 448.942 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (37915 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 10 to 100, rlist from 1 to 1 69: @@ -71759,17 +71934,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.016 0.260 390.7 +69: Time: 53.593 13.568 395.0 69: (ns/day) (hour/ns) -69: Performance: 6.981 3.438 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (355 ms) +69: Performance: 0.134 179.470 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (16481 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 69: Test configuration is invalid: 69: Cannot use two separate PME ranks when there are only two ranks total 69: 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (2008 ms total) +69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (152249 ms total) 69: 69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -71802,7 +71977,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -71823,9 +71998,9 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -4.7990963e+01 -69: Maximum force = 1.8629601e+02 on atom 13 -69: Norm of force = 8.7721907e+01 +69: Potential Energy = -4.7991032e+01 +69: Maximum force = 1.8629765e+02 on atom 13 +69: Norm of force = 8.7722064e+01 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -71834,7 +72009,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (433 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (13724 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71865,7 +72040,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -71889,9 +72064,9 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -5.5862366e+01 -69: Maximum force = 4.2726111e+02 on atom 13 -69: Norm of force = 1.8452509e+02 +69: Potential Energy = -5.5862144e+01 +69: Maximum force = 4.2727667e+02 on atom 13 +69: Norm of force = 1.8453053e+02 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -71900,7 +72075,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (378 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (18396 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71932,7 +72107,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -71953,9 +72128,9 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 3.1937708e+02 -69: Maximum force = 9.9988643e+03 on atom 9 -69: Norm of force = 4.6166990e+03 +69: Potential Energy = 3.1937704e+02 +69: Maximum force = 9.9988633e+03 on atom 9 +69: Norm of force = 4.6166993e+03 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -71966,7 +72141,7 @@ 69: turning H bonds into constraints... 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (163 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (12779 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72002,7 +72177,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -72026,9 +72201,9 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 1.5174432e+02 -69: Maximum force = 7.4208867e+03 on atom 9 -69: Norm of force = 3.5692995e+03 +69: Potential Energy = 1.5174426e+02 +69: Maximum force = 7.4208862e+03 on atom 9 +69: Norm of force = 3.5692992e+03 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -72039,7 +72214,7 @@ 69: turning H bonds into constraints... 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (116 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (14803 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72077,7 +72252,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -72100,9 +72275,9 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -1.5698450e+02 -69: Maximum force = 4.5703421e+02 on atom 17 -69: Norm of force = 1.8327605e+02 +69: Potential Energy = -1.5698425e+02 +69: Maximum force = 4.5699695e+02 on atom 17 +69: Norm of force = 1.8327127e+02 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 69: @@ -72121,7 +72296,7 @@ 69: Converted 15 Constraints with virtual sites to connections, 7 left 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (27 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (12116 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72163,7 +72338,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -72179,8 +72354,8 @@ 69: Polak-Ribiere Conjugate Gradients: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: F-max = 1.06799e+03 on atom 28 -69: F-Norm = 4.26916e+02 +69: F-max = 1.06801e+03 on atom 28 +69: F-Norm = 4.26922e+02 69: 69: 69: Energy minimization reached the maximum number of steps before the forces @@ -72189,9 +72364,9 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -1.6941095e+02 -69: Maximum force = 2.1832578e+02 on atom 17 -69: Norm of force = 7.9213586e+01 +69: Potential Energy = -1.6941101e+02 +69: Maximum force = 2.1832886e+02 on atom 17 +69: Norm of force = 7.9206610e+01 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 69: @@ -72210,8 +72385,8 @@ 69: Converted 15 Constraints with virtual sites to connections, 7 left 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (36 ms) -69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1155 ms total) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (20440 ms) +69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (92261 ms total) 69: 69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -72237,7 +72412,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -72264,7 +72439,7 @@ 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (84 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3624 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72288,7 +72463,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -72318,7 +72493,7 @@ 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (13 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3080 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72353,7 +72528,7 @@ 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (24 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72385,7 +72560,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -72417,7 +72592,7 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (108 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (6067 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72449,7 +72624,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -72473,7 +72648,7 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 1.5625764e+02 +69: Potential Energy = 1.5625761e+02 69: Maximum force = 7.5018237e+03 on atom 9 69: Norm of force = 3.6139019e+03 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file @@ -72484,7 +72659,7 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (188 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (5011 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72529,11 +72704,11 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (89 ms) -69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (488 ms total) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (1068 ms) +69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (18878 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 28 tests from 4 test suites ran. (4061 ms total) +69: [==========] 28 tests from 4 test suites ran. (287825 ms total) 69: [ PASSED ] 22 tests. 69: [ SKIPPED ] 6 tests, listed below: 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -72542,7 +72717,7 @@ 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -69/85 Test #69: MdrunMpiTests ............................. Passed 4.09 sec +69/85 Test #69: MdrunMpiTests ............................. Passed 288.20 sec test 70 Start 70: MdrunMultiSimTests @@ -72559,12 +72734,12 @@ 70: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (52 ms total) +70: [==========] 2 tests from 1 test suite ran. (244 ms total) 70: [ PASSED ] 2 tests. 70: 70: YOU HAVE 4 DISABLED TESTS 70: -70/85 Test #70: MdrunMultiSimTests ........................ Passed 0.08 sec +70/85 Test #70: MdrunMultiSimTests ........................ Passed 0.40 sec test 71 Start 71: MdrunMultiSimReplexTests @@ -72579,12 +72754,12 @@ 71: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 1 test from 1 test suite ran. (56 ms total) +71: [==========] 1 test from 1 test suite ran. (390 ms total) 71: [ PASSED ] 1 test. 71: 71: YOU HAVE 4 DISABLED TESTS 71: -71/85 Test #71: MdrunMultiSimReplexTests .................. Passed 0.07 sec +71/85 Test #71: MdrunMultiSimReplexTests .................. Passed 0.49 sec test 72 Start 72: MdrunMultiSimReplexEquivalenceTests @@ -72597,7 +72772,7 @@ 72: 72: YOU HAVE 10 DISABLED TESTS 72: -72/85 Test #72: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.02 sec +72/85 Test #72: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.11 sec test 73 Start 73: MdrunMpi1RankPmeTests @@ -72644,7 +72819,7 @@ 73: 73: 73: There were 3 NOTEs -73: Setting the LD random seed to 2111765977 +73: Setting the LD random seed to -50389250 73: 73: Generated 8 of the 10 non-bonded parameter combinations 73: @@ -72667,7 +72842,7 @@ 73: Estimate for the relative computational load of the PME mesh part: 1.00 73: 73: This run will generate roughly 0 Mb of data -73: Setting the LD random seed to -285344257 +73: Setting the LD random seed to -134349061 73: 73: Generated 8 of the 10 non-bonded parameter combinations 73: @@ -72693,7 +72868,7 @@ 73: 73: This run will generate roughly 0 Mb of data 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI thread @@ -72710,13 +72885,13 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.104 0.052 199.8 +73: Time: 7.470 3.735 200.0 73: (ns/day) (hour/ns) -73: Performance: 34.724 0.691 +73: Performance: 0.486 49.403 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (323 ms) +73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (6859 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI thread @@ -72732,12 +72907,16 @@ 73: 73: Writing final coordinates. 73: +73: NOTE: 18 % of the run time was spent in domain decomposition, +73: 0 % of the run time was spent in pair search, +73: you might want to increase nstlist (this has no effect on accuracy) +73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.056 0.028 199.6 +73: Time: 5.599 2.800 200.0 73: (ns/day) (hour/ns) -73: Performance: 64.947 0.370 +73: Performance: 0.648 37.031 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (47 ms) +73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (3640 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 73: Test is being skipped because: @@ -72763,7 +72942,7 @@ 73: 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI thread @@ -72778,11 +72957,11 @@ 73: 0 steps, 0.0 ps. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.004 0.002 193.7 +73: Time: 0.005 0.002 193.0 73: (ns/day) (hour/ns) -73: Performance: 38.866 0.618 +73: Performance: 34.771 0.690 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (926 ms) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (14890 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 73: Test is being skipped because: @@ -72798,7 +72977,7 @@ 73: PME GPU does not support: 73: Non-GPU build of GROMACS. 73: -73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (4 ms) +73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 73: Test is being skipped because: @@ -72863,7 +73042,7 @@ 73: 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI thread @@ -72879,16 +73058,12 @@ 73: 73: Writing final coordinates. 73: -73: NOTE: 11 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) -73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.062 0.031 199.7 +73: Time: 1.960 0.980 200.0 73: (ns/day) (hour/ns) -73: Performance: 58.901 0.407 +73: Performance: 1.851 12.965 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (51 ms) +73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (1667 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 73: Test is being skipped because: @@ -72905,10 +73080,10 @@ 73: Non-GPU build of GROMACS. 73: 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -73: [----------] 19 tests from ReproducesEnergies/PmeTest (1356 ms total) +73: [----------] 19 tests from ReproducesEnergies/PmeTest (27059 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 19 tests from 1 test suite ran. (1424 ms total) +73: [==========] 19 tests from 1 test suite ran. (27713 ms total) 73: [ PASSED ] 4 tests. 73: [ SKIPPED ] 15 tests, listed below: 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -72926,7 +73101,7 @@ 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -73/85 Test #73: MdrunMpi1RankPmeTests ..................... Passed 1.45 sec +73/85 Test #73: MdrunMpi1RankPmeTests ..................... Passed 27.86 sec test 74 Start 74: MdrunMpi2RankPmeTests @@ -72973,7 +73148,7 @@ 74: 74: 74: There were 3 NOTEs -74: Setting the LD random seed to -1745494017 +74: Setting the LD random seed to -1092622369 74: 74: Generated 8 of the 10 non-bonded parameter combinations 74: @@ -72996,7 +73171,7 @@ 74: Estimate for the relative computational load of the PME mesh part: 1.00 74: 74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to 1869873092 +74: Setting the LD random seed to -302056449 74: 74: Generated 8 of the 10 non-bonded parameter combinations 74: @@ -73022,7 +73197,7 @@ 74: 74: This run will generate roughly 0 Mb of data 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -73040,24 +73215,22 @@ 74: 74: 74: Dynamic load balancing report: -74: DLB was turned on during the run due to measured imbalance. -74: Average load imbalance: 27.3%. -74: The balanceable part of the MD step is 11%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 3.0%. -74: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +74: DLB was off during the run due to low measured imbalance. +74: Average load imbalance: 1.5%. +74: The balanceable part of the MD step is 0%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.0%. 74: 74: -74: NOTE: 10 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options +74: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 2.578 0.645 399.9 +74: Time: 87.005 21.752 400.0 74: (ns/day) (hour/ns) -74: Performance: 2.815 8.526 +74: Performance: 0.083 287.718 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (1076 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (27325 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -73076,24 +73249,19 @@ 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 7.1%. -74: The balanceable part of the MD step is 3%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.2%. -74: +74: Average load imbalance: 29.6%. +74: The balanceable part of the MD step is 0%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.0%. 74: -74: NOTE: 36 % of the run time was spent in domain decomposition, -74: 0 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) 74: -74: NOTE: 19 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options +74: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.174 0.044 399.2 +74: Time: 107.728 27.060 398.1 74: (ns/day) (hour/ns) -74: Performance: 41.527 0.578 +74: Performance: 0.067 357.936 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (132 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (30471 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 74: Test is being skipped because: @@ -73122,7 +73290,7 @@ 74: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -73137,15 +73305,18 @@ 74: 0 steps, 0.0 ps. 74: 74: NOTE: 23 % of the run time was spent in domain decomposition, -74: 4 % of the run time was spent in pair search, +74: 10 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: +74: NOTE: 9 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.695 0.181 384.6 +74: Time: 8.672 2.300 377.0 74: (ns/day) (hour/ns) -74: Performance: 0.478 50.228 +74: Performance: 0.038 638.970 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (1379 ms) +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (15307 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 74: Test is being skipped because: @@ -73165,7 +73336,7 @@ 74: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -73182,13 +73353,13 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.593 0.398 399.8 +74: Time: 72.977 18.296 398.9 74: (ns/day) (hour/ns) -74: Performance: 4.555 5.269 +74: Performance: 0.099 242.012 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (844 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (25023 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -73204,12 +73375,14 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.302 0.076 397.8 +74: Time: 51.545 12.936 398.5 74: (ns/day) (hour/ns) -74: Performance: 23.881 1.005 +74: Performance: 0.140 171.110 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (114 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (14300 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 74: Test is being skipped because: @@ -73235,7 +73408,7 @@ 74: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto (0 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -73249,16 +73422,16 @@ 74: starting mdrun 'spc-and-methanol' 74: 0 steps, 0.0 ps. 74: -74: NOTE: 31 % of the run time was spent in domain decomposition, -74: 0 % of the run time was spent in pair search, +74: NOTE: 53 % of the run time was spent in domain decomposition, +74: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.137 0.054 253.6 +74: Time: 1.513 0.436 347.1 74: (ns/day) (hour/ns) -74: Performance: 1.602 14.978 +74: Performance: 0.198 121.094 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (956 ms) +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (8675 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 74: Test is being skipped because: @@ -73276,7 +73449,7 @@ 74: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -73294,27 +73467,20 @@ 74: 74: 74: Dynamic load balancing report: -74: DLB was turned on during the run due to measured imbalance. -74: Average load imbalance: 38.8%. -74: The balanceable part of the MD step is 20%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 7.6%. -74: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +74: DLB was off during the run due to low measured imbalance. +74: Average load imbalance: 10.4%. +74: The balanceable part of the MD step is 0%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.0%. 74: -74: NOTE: 7.6 % of the available CPU time was lost due to load imbalance -74: in the domain decomposition. -74: You can consider manually changing the decomposition (option -dd); -74: e.g. by using fewer domains along the box dimension in which there is -74: considerable inhomogeneity in the simulated system. 74: -74: NOTE: 9 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options +74: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 3.668 0.917 400.0 +74: Time: 103.417 25.960 398.4 74: (ns/day) (hour/ns) -74: Performance: 1.979 12.130 +74: Performance: 0.070 343.386 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (1066 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (29360 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 74: Test is being skipped because: @@ -73333,10 +73499,10 @@ 74: Non-GPU build of GROMACS. 74: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -74: [----------] 19 tests from ReproducesEnergies/PmeTest (5582 ms total) +74: [----------] 19 tests from ReproducesEnergies/PmeTest (150466 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 19 tests from 1 test suite ran. (5659 ms total) +74: [==========] 19 tests from 1 test suite ran. (150872 ms total) 74: [ PASSED ] 7 tests. 74: [ SKIPPED ] 12 tests, listed below: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -73351,7 +73517,7 @@ 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -74/85 Test #74: MdrunMpi2RankPmeTests ..................... Passed 5.69 sec +74/85 Test #74: MdrunMpi2RankPmeTests ..................... Passed 150.93 sec test 75 Start 75: MdrunCoordinationBasicTests1Rank @@ -73380,7 +73546,7 @@ 75: 75: 75: There were 3 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -73407,9 +73573,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.011 0.011 99.7 +75: Time: 0.100 0.100 99.9 75: (ns/day) (hour/ns) -75: Performance: 133.740 0.179 +75: Performance: 14.618 1.642 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -73428,7 +73594,7 @@ 75: 75: 75: There were 3 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -73455,9 +73621,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.008 0.008 99.5 +75: Time: 0.039 0.039 99.8 75: (ns/day) (hour/ns) -75: Performance: 184.135 0.130 +75: Performance: 37.573 0.639 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -73491,7 +73657,7 @@ 75: 75: 75: There were 5 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -73518,9 +73684,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.007 0.007 99.5 +75: Time: 0.079 0.079 99.9 75: (ns/day) (hour/ns) -75: Performance: 204.460 0.117 +75: Performance: 18.542 1.294 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -73550,7 +73716,7 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -73577,9 +73743,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.007 0.007 95.7 +75: Time: 0.089 0.089 99.9 75: (ns/day) (hour/ns) -75: Performance: 206.704 0.116 +75: Performance: 16.415 1.462 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: @@ -73609,7 +73775,7 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -73636,9 +73802,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.012 0.012 99.7 +75: Time: 0.049 0.050 99.9 75: (ns/day) (hour/ns) -75: Performance: 121.532 0.197 +75: Performance: 29.653 0.809 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: @@ -73668,7 +73834,7 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -73695,18 +73861,18 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.018 0.018 99.8 +75: Time: 0.037 0.037 99.8 75: (ns/day) (hour/ns) -75: Performance: 82.080 0.292 +75: Performance: 39.870 0.602 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -75: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (139 ms) -75: [----------] 1 test from BasicPropagators/PeriodicActionsTest (139 ms total) +75: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (604 ms) +75: [----------] 1 test from BasicPropagators/PeriodicActionsTest (604 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 1 test from 1 test suite ran. (196 ms total) +75: [==========] 1 test from 1 test suite ran. (1068 ms total) 75: [ PASSED ] 1 test. -75/85 Test #75: MdrunCoordinationBasicTests1Rank .......... Passed 0.22 sec +75/85 Test #75: MdrunCoordinationBasicTests1Rank .......... Passed 1.19 sec test 76 Start 76: MdrunCoordinationBasicTests2Ranks @@ -73735,7 +73901,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -73767,18 +73933,17 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.7%. -76: The balanceable part of the MD step is 58%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.4%. +76: Average load imbalance: 2.9%. +76: The balanceable part of the MD step is 55%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.6%. 76: 76: -76: NOTE: 46 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options +76: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.021 0.011 199.0 +76: Time: 0.214 0.227 94.5 76: (ns/day) (hour/ns) -76: Performance: 136.759 0.175 +76: Performance: 6.473 3.708 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -73797,7 +73962,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -73829,18 +73994,18 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.0%. -76: The balanceable part of the MD step is 53%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: Average load imbalance: 2.1%. +76: The balanceable part of the MD step is 52%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.1%. 76: 76: -76: NOTE: 47 % of the run time was spent communicating energies, +76: NOTE: 72 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.026 0.013 199.1 +76: Time: 0.203 0.163 124.2 76: (ns/day) (hour/ns) -76: Performance: 114.610 0.209 +76: Performance: 8.994 2.668 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -73874,7 +74039,7 @@ 76: 76: 76: There were 5 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -73906,18 +74071,18 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.3%. -76: The balanceable part of the MD step is 55%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.2%. +76: Average load imbalance: 2.2%. +76: The balanceable part of the MD step is 49%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.1%. 76: 76: -76: NOTE: 53 % of the run time was spent communicating energies, +76: NOTE: 77 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.016 0.008 198.3 +76: Time: 0.174 0.087 199.6 76: (ns/day) (hour/ns) -76: Performance: 182.726 0.131 +76: Performance: 16.816 1.427 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -73947,7 +74112,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -73979,18 +74144,18 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 2.3%. -76: The balanceable part of the MD step is 47%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.1%. +76: Average load imbalance: 1.3%. +76: The balanceable part of the MD step is 50%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.6%. 76: 76: -76: NOTE: 46 % of the run time was spent communicating energies, +76: NOTE: 72 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.016 0.008 198.6 +76: Time: 0.144 0.098 147.1 76: (ns/day) (hour/ns) -76: Performance: 181.696 0.132 +76: Performance: 14.987 1.601 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: @@ -74020,7 +74185,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -74052,18 +74217,18 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.2%. -76: The balanceable part of the MD step is 47%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.5%. +76: Average load imbalance: 1.3%. +76: The balanceable part of the MD step is 48%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.6%. 76: 76: -76: NOTE: 47 % of the run time was spent communicating energies, +76: NOTE: 57 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.019 0.010 198.8 +76: Time: 0.087 0.043 199.5 76: (ns/day) (hour/ns) -76: Performance: 154.538 0.155 +76: Performance: 33.789 0.710 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: @@ -74093,7 +74258,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -74124,29 +74289,28 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 4.9%. -76: The balanceable part of the MD step is 49%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 2.4%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 0.6%. +76: The balanceable part of the MD step is 46%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.3%. 76: 76: -76: NOTE: 46 % of the run time was spent communicating energies, +76: NOTE: 56 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.016 0.008 197.4 +76: Time: 0.103 0.051 199.6 76: (ns/day) (hour/ns) -76: Performance: 180.647 0.133 +76: Performance: 28.573 0.840 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -76: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (752 ms) -76: [----------] 1 test from BasicPropagators/PeriodicActionsTest (752 ms total) +76: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2324 ms) +76: [----------] 1 test from BasicPropagators/PeriodicActionsTest (2324 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 1 test from 1 test suite ran. (815 ms total) +76: [==========] 1 test from 1 test suite ran. (2634 ms total) 76: [ PASSED ] 1 test. -76/85 Test #76: MdrunCoordinationBasicTests2Ranks ......... Passed 0.84 sec +76/85 Test #76: MdrunCoordinationBasicTests2Ranks ......... Passed 2.69 sec test 77 Start 77: MdrunCoordinationCouplingTests1Rank @@ -74175,7 +74339,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74202,9 +74366,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.7 +77: Time: 0.089 0.090 99.9 77: (ns/day) (hour/ns) -77: Performance: 108.946 0.220 +77: Performance: 16.406 1.463 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -74223,7 +74387,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74250,9 +74414,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.7 +77: Time: 0.034 0.034 99.9 77: (ns/day) (hour/ns) -77: Performance: 102.745 0.234 +77: Performance: 43.197 0.556 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -74281,7 +74445,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74308,9 +74472,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.016 0.016 99.6 77: (ns/day) (hour/ns) -77: Performance: 186.104 0.129 +77: Performance: 94.104 0.255 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -74340,7 +74504,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74367,9 +74531,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.4 +77: Time: 0.032 0.032 99.7 77: (ns/day) (hour/ns) -77: Performance: 119.294 0.201 +77: Performance: 46.287 0.519 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -74399,7 +74563,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74426,9 +74590,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.007 99.1 +77: Time: 0.023 0.023 99.7 77: (ns/day) (hour/ns) -77: Performance: 225.357 0.106 +77: Performance: 63.834 0.376 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -74458,7 +74622,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74485,12 +74649,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.059 0.059 99.9 77: (ns/day) (hour/ns) -77: Performance: 130.659 0.184 +77: Performance: 24.825 0.967 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (103 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (417 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -74518,7 +74682,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74545,9 +74709,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.018 99.8 +77: Time: 0.067 0.067 99.9 77: (ns/day) (hour/ns) -77: Performance: 83.848 0.286 +77: Performance: 21.801 1.101 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -74574,7 +74738,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74601,9 +74765,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.2 +77: Time: 0.015 0.015 99.5 77: (ns/day) (hour/ns) -77: Performance: 290.539 0.083 +77: Performance: 95.642 0.251 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -74632,7 +74796,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74659,9 +74823,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.011 99.5 +77: Time: 0.036 0.036 99.8 77: (ns/day) (hour/ns) -77: Performance: 139.418 0.172 +77: Performance: 40.416 0.594 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -74691,7 +74855,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74718,9 +74882,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.4 +77: Time: 0.121 0.121 99.9 77: (ns/day) (hour/ns) -77: Performance: 230.363 0.104 +77: Performance: 12.158 1.974 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 77: @@ -74750,7 +74914,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74777,9 +74941,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.7 +77: Time: 0.067 0.067 99.9 77: (ns/day) (hour/ns) -77: Performance: 97.828 0.245 +77: Performance: 22.011 1.090 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 77: @@ -74809,7 +74973,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74836,12 +75000,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.7 +77: Time: 0.056 0.056 99.8 77: (ns/day) (hour/ns) -77: Performance: 95.309 0.252 +77: Performance: 26.251 0.914 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (104 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (672 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -74861,7 +75025,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74888,9 +75052,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.038 0.038 99.8 77: (ns/day) (hour/ns) -77: Performance: 132.869 0.181 +77: Performance: 38.244 0.628 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -74909,7 +75073,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74936,9 +75100,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.4 +77: Time: 0.034 0.034 99.8 77: (ns/day) (hour/ns) -77: Performance: 208.255 0.115 +77: Performance: 43.419 0.553 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -74959,7 +75123,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -74986,9 +75150,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.2 +77: Time: 0.019 0.019 99.6 77: (ns/day) (hour/ns) -77: Performance: 300.429 0.080 +77: Performance: 77.805 0.308 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75010,7 +75174,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75037,9 +75201,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.035 0.035 99.8 77: (ns/day) (hour/ns) -77: Performance: 142.096 0.169 +77: Performance: 42.354 0.567 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 77: @@ -75061,7 +75225,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75088,9 +75252,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.5 +77: Time: 0.034 0.034 99.8 77: (ns/day) (hour/ns) -77: Performance: 133.413 0.180 +77: Performance: 42.919 0.559 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 77: @@ -75112,7 +75276,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75139,12 +75303,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.033 0.033 99.7 77: (ns/day) (hour/ns) -77: Performance: 128.885 0.186 +77: Performance: 44.317 0.542 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (98 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (287 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -75164,7 +75328,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75191,9 +75355,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.031 0.031 99.7 77: (ns/day) (hour/ns) -77: Performance: 129.047 0.186 +77: Performance: 47.290 0.508 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75212,7 +75376,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75239,9 +75403,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.032 0.032 99.8 77: (ns/day) (hour/ns) -77: Performance: 128.322 0.187 +77: Performance: 45.845 0.524 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75262,7 +75426,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75289,9 +75453,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.7 +77: Time: 0.021 0.021 99.6 77: (ns/day) (hour/ns) -77: Performance: 108.130 0.222 +77: Performance: 70.445 0.341 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75313,7 +75477,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75340,9 +75504,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.037 0.037 99.8 77: (ns/day) (hour/ns) -77: Performance: 124.716 0.192 +77: Performance: 39.440 0.609 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: @@ -75364,7 +75528,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75390,10 +75554,12 @@ 77: 77: Writing final coordinates. 77: +77: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.7 +77: Time: 0.064 0.064 99.9 77: (ns/day) (hour/ns) -77: Performance: 94.065 0.255 +77: Performance: 22.993 1.044 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: @@ -75415,7 +75581,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75442,12 +75608,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.6 +77: Time: 0.064 0.064 99.9 77: (ns/day) (hour/ns) -77: Performance: 119.605 0.201 +77: Performance: 23.069 1.040 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (114 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (472 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -75462,7 +75628,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -75490,9 +75656,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.4 +77: Time: 0.082 0.082 99.9 77: (ns/day) (hour/ns) -77: Performance: 218.569 0.110 +77: Performance: 17.880 1.342 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75506,7 +75672,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -75534,9 +75700,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.008 99.2 +77: Time: 0.074 0.074 99.9 77: (ns/day) (hour/ns) -77: Performance: 194.721 0.123 +77: Performance: 19.966 1.202 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75560,7 +75726,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -75588,9 +75754,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.2 +77: Time: 0.081 0.081 99.9 77: (ns/day) (hour/ns) -77: Performance: 308.369 0.078 +77: Performance: 18.196 1.319 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75615,7 +75781,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -75643,9 +75809,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.016 99.8 +77: Time: 0.048 0.048 99.9 77: (ns/day) (hour/ns) -77: Performance: 94.570 0.254 +77: Performance: 30.640 0.783 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: @@ -75670,7 +75836,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -75698,9 +75864,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.109 0.109 99.9 77: (ns/day) (hour/ns) -77: Performance: 177.913 0.135 +77: Performance: 13.522 1.775 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: @@ -75725,7 +75891,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -75753,12 +75919,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.010 99.6 +77: Time: 0.050 0.050 99.9 77: (ns/day) (hour/ns) -77: Performance: 154.277 0.156 +77: Performance: 29.588 0.811 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (119 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (821 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -75781,7 +75947,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -75809,9 +75975,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.085 0.085 99.9 77: (ns/day) (hour/ns) -77: Performance: 142.798 0.168 +77: Performance: 17.194 1.396 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75833,7 +75999,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -75861,9 +76027,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.6 +77: Time: 0.037 0.038 99.8 77: (ns/day) (hour/ns) -77: Performance: 157.907 0.152 +77: Performance: 39.136 0.613 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75887,7 +76053,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -75915,9 +76081,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.004 99.0 +77: Time: 0.035 0.035 99.8 77: (ns/day) (hour/ns) -77: Performance: 368.082 0.065 +77: Performance: 42.236 0.568 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75942,7 +76108,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -75970,9 +76136,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.059 0.059 99.9 77: (ns/day) (hour/ns) -77: Performance: 132.418 0.181 +77: Performance: 24.871 0.965 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: @@ -75997,7 +76163,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76025,9 +76191,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.066 0.066 99.9 77: (ns/day) (hour/ns) -77: Performance: 142.596 0.168 +77: Performance: 22.237 1.079 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: @@ -76052,7 +76218,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76080,12 +76246,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.055 0.055 99.9 77: (ns/day) (hour/ns) -77: Performance: 135.932 0.177 +77: Performance: 26.752 0.897 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (104 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (537 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -76100,7 +76266,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76128,9 +76294,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.062 0.062 99.9 77: (ns/day) (hour/ns) -77: Performance: 118.033 0.203 +77: Performance: 23.573 1.018 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76144,7 +76310,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76171,13 +76337,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 48 % of the run time was spent in pair search, -77: you might want to increase nstlist (this has no effect on accuracy) -77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.023 0.023 99.7 77: (ns/day) (hour/ns) -77: Performance: 173.984 0.138 +77: Performance: 62.666 0.383 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76193,7 +76356,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76221,9 +76384,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.3 +77: Time: 0.024 0.024 99.7 77: (ns/day) (hour/ns) -77: Performance: 277.080 0.087 +77: Performance: 62.291 0.385 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76240,7 +76403,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76267,10 +76430,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 14 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.030 0.030 99.8 77: (ns/day) (hour/ns) -77: Performance: 121.477 0.198 +77: Performance: 49.581 0.484 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 77: @@ -76287,7 +76453,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76315,9 +76481,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.032 0.032 99.8 77: (ns/day) (hour/ns) -77: Performance: 182.666 0.131 +77: Performance: 45.937 0.522 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 77: @@ -76334,7 +76500,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76362,12 +76528,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.3 +77: Time: 0.032 0.032 99.8 77: (ns/day) (hour/ns) -77: Performance: 247.205 0.097 +77: Performance: 46.096 0.521 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (102 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (291 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -76382,7 +76548,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76410,9 +76576,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.4 +77: Time: 0.035 0.035 99.8 77: (ns/day) (hour/ns) -77: Performance: 227.580 0.105 +77: Performance: 41.410 0.580 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76426,7 +76592,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76454,9 +76620,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.028 0.028 99.7 77: (ns/day) (hour/ns) -77: Performance: 180.414 0.133 +77: Performance: 52.369 0.458 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76472,7 +76638,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76500,9 +76666,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.4 +77: Time: 0.023 0.024 99.7 77: (ns/day) (hour/ns) -77: Performance: 221.333 0.108 +77: Performance: 62.359 0.385 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76519,7 +76685,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76547,9 +76713,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.056 0.056 99.9 77: (ns/day) (hour/ns) -77: Performance: 130.223 0.184 +77: Performance: 26.276 0.913 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: @@ -76566,7 +76732,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76594,9 +76760,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.6 +77: Time: 0.087 0.087 99.9 77: (ns/day) (hour/ns) -77: Performance: 157.778 0.152 +77: Performance: 16.907 1.420 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: @@ -76613,7 +76779,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76641,12 +76807,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.059 0.059 99.8 77: (ns/day) (hour/ns) -77: Performance: 131.415 0.183 +77: Performance: 24.797 0.968 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (106 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (538 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -76666,7 +76832,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76694,9 +76860,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.6 +77: Time: 0.073 0.074 99.9 77: (ns/day) (hour/ns) -77: Performance: 157.628 0.152 +77: Performance: 19.971 1.202 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76715,7 +76881,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76743,9 +76909,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.024 0.024 99.7 77: (ns/day) (hour/ns) -77: Performance: 146.866 0.163 +77: Performance: 60.444 0.397 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76774,7 +76940,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76802,9 +76968,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.3 +77: Time: 0.016 0.016 99.6 77: (ns/day) (hour/ns) -77: Performance: 150.035 0.160 +77: Performance: 90.988 0.264 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76834,7 +77000,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76862,9 +77028,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.7 +77: Time: 0.028 0.028 99.8 77: (ns/day) (hour/ns) -77: Performance: 108.092 0.222 +77: Performance: 52.798 0.455 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: @@ -76894,7 +77060,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76922,9 +77088,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.044 0.044 99.8 77: (ns/day) (hour/ns) -77: Performance: 148.298 0.162 +77: Performance: 33.694 0.712 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: @@ -76954,7 +77120,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -76982,12 +77148,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.7 +77: Time: 0.039 0.039 99.8 77: (ns/day) (hour/ns) -77: Performance: 97.336 0.247 +77: Performance: 37.249 0.644 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (107 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (413 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -77015,7 +77181,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77043,9 +77209,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.055 0.055 99.8 77: (ns/day) (hour/ns) -77: Performance: 135.893 0.177 +77: Performance: 26.722 0.898 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77072,7 +77238,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77100,9 +77266,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.6 +77: Time: 0.023 0.023 99.6 77: (ns/day) (hour/ns) -77: Performance: 166.480 0.144 +77: Performance: 63.252 0.379 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77131,7 +77297,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77159,9 +77325,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.3 +77: Time: 0.019 0.019 99.6 77: (ns/day) (hour/ns) -77: Performance: 255.807 0.094 +77: Performance: 76.779 0.313 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77191,7 +77357,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77219,9 +77385,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.7 +77: Time: 0.038 0.038 99.8 77: (ns/day) (hour/ns) -77: Performance: 98.417 0.244 +77: Performance: 38.448 0.624 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: @@ -77251,7 +77417,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77279,9 +77445,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.007 99.4 +77: Time: 0.044 0.044 99.8 77: (ns/day) (hour/ns) -77: Performance: 225.803 0.106 +77: Performance: 33.569 0.715 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: @@ -77311,7 +77477,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77339,12 +77505,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.4 +77: Time: 0.044 0.044 99.8 77: (ns/day) (hour/ns) -77: Performance: 230.898 0.104 +77: Performance: 33.569 0.715 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (98 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (327 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -77364,7 +77530,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77392,9 +77558,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.7 +77: Time: 0.059 0.059 99.8 77: (ns/day) (hour/ns) -77: Performance: 104.350 0.230 +77: Performance: 24.983 0.961 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77413,7 +77579,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77441,9 +77607,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.028 0.028 99.7 77: (ns/day) (hour/ns) -77: Performance: 147.291 0.163 +77: Performance: 51.714 0.464 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77464,7 +77630,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77491,10 +77657,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 39 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.2 +77: Time: 0.061 0.061 99.9 77: (ns/day) (hour/ns) -77: Performance: 287.462 0.083 +77: Performance: 24.043 0.998 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77516,7 +77685,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77544,9 +77713,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.040 0.040 99.8 77: (ns/day) (hour/ns) -77: Performance: 124.911 0.192 +77: Performance: 36.723 0.654 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 77: @@ -77568,7 +77737,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77596,9 +77765,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.7 +77: Time: 0.069 0.069 99.9 77: (ns/day) (hour/ns) -77: Performance: 93.744 0.256 +77: Performance: 21.313 1.126 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 77: @@ -77620,7 +77789,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77648,12 +77817,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.017 99.7 +77: Time: 0.057 0.057 99.9 77: (ns/day) (hour/ns) -77: Performance: 87.906 0.273 +77: Performance: 25.743 0.932 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (118 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (505 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -77673,7 +77842,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77701,9 +77870,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.7 +77: Time: 0.054 0.054 99.8 77: (ns/day) (hour/ns) -77: Performance: 107.344 0.224 +77: Performance: 27.299 0.879 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77722,7 +77891,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77750,9 +77919,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.5 +77: Time: 0.026 0.026 99.7 77: (ns/day) (hour/ns) -77: Performance: 163.005 0.147 +77: Performance: 57.096 0.420 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77773,7 +77942,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77801,9 +77970,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 98.9 +77: Time: 0.041 0.041 99.8 77: (ns/day) (hour/ns) -77: Performance: 159.510 0.150 +77: Performance: 35.890 0.669 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77825,7 +77994,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77853,9 +78022,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.4 +77: Time: 0.059 0.059 99.8 77: (ns/day) (hour/ns) -77: Performance: 98.005 0.245 +77: Performance: 24.847 0.966 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 77: @@ -77877,7 +78046,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77905,9 +78074,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.045 0.045 99.9 77: (ns/day) (hour/ns) -77: Performance: 133.239 0.180 +77: Performance: 32.592 0.736 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 77: @@ -77929,7 +78098,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -77957,12 +78126,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.4 +77: Time: 0.031 0.031 99.8 77: (ns/day) (hour/ns) -77: Performance: 201.722 0.119 +77: Performance: 47.816 0.502 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (115 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (329 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -77977,7 +78146,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78005,9 +78174,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.048 0.049 99.9 77: (ns/day) (hour/ns) -77: Performance: 182.536 0.131 +77: Performance: 30.260 0.793 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78021,7 +78190,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78049,9 +78218,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.3 +77: Time: 0.037 0.037 99.8 77: (ns/day) (hour/ns) -77: Performance: 292.651 0.082 +77: Performance: 40.091 0.599 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78075,7 +78244,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78103,9 +78272,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.7 +77: Time: 0.083 0.083 99.9 77: (ns/day) (hour/ns) -77: Performance: 108.977 0.220 +77: Performance: 17.617 1.362 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78130,7 +78299,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78157,10 +78326,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 18 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.4 +77: Time: 0.045 0.045 99.8 77: (ns/day) (hour/ns) -77: Performance: 236.718 0.101 +77: Performance: 32.286 0.743 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 77: @@ -78185,7 +78357,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78213,9 +78385,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.6 +77: Time: 0.043 0.043 99.9 77: (ns/day) (hour/ns) -77: Performance: 157.907 0.152 +77: Performance: 33.925 0.707 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 77: @@ -78240,7 +78412,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78268,12 +78440,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.027 0.027 99.8 77: (ns/day) (hour/ns) -77: Performance: 118.457 0.203 +77: Performance: 54.160 0.443 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (105 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (348 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -78296,7 +78468,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78324,9 +78496,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.013 99.7 +77: Time: 0.044 0.044 99.8 77: (ns/day) (hour/ns) -77: Performance: 117.495 0.204 +77: Performance: 33.562 0.715 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78348,7 +78520,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78376,9 +78548,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.2 +77: Time: 0.031 0.031 99.8 77: (ns/day) (hour/ns) -77: Performance: 297.197 0.081 +77: Performance: 46.806 0.513 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78402,7 +78574,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78430,9 +78602,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.7 +77: Time: 0.044 0.044 99.9 77: (ns/day) (hour/ns) -77: Performance: 112.258 0.214 +77: Performance: 33.257 0.722 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78457,7 +78629,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78485,9 +78657,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.033 0.033 99.7 77: (ns/day) (hour/ns) -77: Performance: 151.784 0.158 +77: Performance: 44.477 0.540 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 77: @@ -78512,7 +78684,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78540,9 +78712,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.029 0.029 99.8 77: (ns/day) (hour/ns) -77: Performance: 149.033 0.161 +77: Performance: 51.187 0.469 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 77: @@ -78567,7 +78739,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78594,13 +78766,16 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 16 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.077 0.077 99.9 77: (ns/day) (hour/ns) -77: Performance: 145.458 0.165 +77: Performance: 19.083 1.258 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (110 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (399 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -78615,7 +78790,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78643,9 +78818,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.051 0.051 99.9 77: (ns/day) (hour/ns) -77: Performance: 136.635 0.176 +77: Performance: 28.721 0.836 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78659,7 +78834,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78687,9 +78862,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.7 +77: Time: 0.030 0.030 99.8 77: (ns/day) (hour/ns) -77: Performance: 140.374 0.171 +77: Performance: 49.525 0.485 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78705,7 +78880,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78733,9 +78908,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.037 0.037 99.7 77: (ns/day) (hour/ns) -77: Performance: 181.552 0.132 +77: Performance: 39.866 0.602 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78752,7 +78927,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78780,9 +78955,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.4 +77: Time: 0.033 0.033 99.7 77: (ns/day) (hour/ns) -77: Performance: 229.129 0.105 +77: Performance: 44.943 0.534 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 77: @@ -78799,7 +78974,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78827,9 +79002,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.038 0.038 99.7 77: (ns/day) (hour/ns) -77: Performance: 141.114 0.170 +77: Performance: 38.547 0.623 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 77: @@ -78846,7 +79021,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78874,12 +79049,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.4 +77: Time: 0.049 0.049 99.8 77: (ns/day) (hour/ns) -77: Performance: 229.436 0.105 +77: Performance: 29.960 0.801 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (113 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (326 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -78894,7 +79069,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78922,9 +79097,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.034 0.034 99.8 77: (ns/day) (hour/ns) -77: Performance: 136.635 0.176 +77: Performance: 42.818 0.561 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78938,7 +79113,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -78966,9 +79141,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.3 +77: Time: 0.109 0.109 99.9 77: (ns/day) (hour/ns) -77: Performance: 281.859 0.085 +77: Performance: 13.425 1.788 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78984,7 +79159,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -79012,9 +79187,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.082 0.083 99.9 77: (ns/day) (hour/ns) -77: Performance: 191.026 0.126 +77: Performance: 17.794 1.349 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79031,7 +79206,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -79059,9 +79234,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.5 +77: Time: 0.034 0.034 99.8 77: (ns/day) (hour/ns) -77: Performance: 210.792 0.114 +77: Performance: 43.658 0.550 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 77: @@ -79078,7 +79253,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -79105,10 +79280,12 @@ 77: 77: Writing final coordinates. 77: +77: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.4 +77: Time: 0.028 0.028 99.8 77: (ns/day) (hour/ns) -77: Performance: 249.821 0.096 +77: Performance: 52.949 0.453 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 77: @@ -79125,7 +79302,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -79153,12 +79330,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.6 +77: Time: 0.026 0.026 99.7 77: (ns/day) (hour/ns) -77: Performance: 114.876 0.209 +77: Performance: 55.507 0.432 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (110 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (392 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -79178,7 +79355,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79205,9 +79382,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.8 +77: Time: 0.089 0.089 99.9 77: (ns/day) (hour/ns) -77: Performance: 149.138 0.161 +77: Performance: 16.459 1.458 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79226,7 +79403,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79253,9 +79430,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.288 0.288 100.0 +77: Time: 0.036 0.036 99.9 77: (ns/day) (hour/ns) -77: Performance: 5.097 4.708 +77: Performance: 40.728 0.589 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79284,7 +79461,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79311,9 +79488,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.400 0.400 100.0 +77: Time: 0.016 0.016 99.7 77: (ns/day) (hour/ns) -77: Performance: 3.669 6.541 +77: Performance: 93.864 0.256 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79343,7 +79520,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79370,9 +79547,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.605 0.605 100.0 +77: Time: 0.063 0.064 99.9 77: (ns/day) (hour/ns) -77: Performance: 2.428 9.887 +77: Performance: 23.111 1.038 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 77: @@ -79402,7 +79579,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79429,9 +79606,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.230 0.230 100.0 +77: Time: 0.061 0.061 99.9 77: (ns/day) (hour/ns) -77: Performance: 6.383 3.760 +77: Performance: 24.227 0.991 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 77: @@ -79461,7 +79638,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79488,12 +79665,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.306 0.306 100.0 +77: Time: 0.052 0.052 99.8 77: (ns/day) (hour/ns) -77: Performance: 4.795 5.005 +77: Performance: 28.139 0.853 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (2550 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (565 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -79521,7 +79698,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79548,9 +79725,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.779 0.779 100.0 +77: Time: 0.074 0.074 99.9 77: (ns/day) (hour/ns) -77: Performance: 1.887 12.722 +77: Performance: 19.937 1.204 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79577,7 +79754,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79604,9 +79781,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.107 0.107 100.0 +77: Time: 0.077 0.078 99.9 77: (ns/day) (hour/ns) -77: Performance: 13.742 1.746 +77: Performance: 18.949 1.267 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79635,7 +79812,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79662,9 +79839,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.6 +77: Time: 0.078 0.078 99.9 77: (ns/day) (hour/ns) -77: Performance: 251.145 0.096 +77: Performance: 18.716 1.282 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79694,7 +79871,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79721,9 +79898,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.6 +77: Time: 0.068 0.068 99.9 77: (ns/day) (hour/ns) -77: Performance: 169.821 0.141 +77: Performance: 21.725 1.105 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 77: @@ -79753,7 +79930,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79780,9 +79957,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.8 +77: Time: 0.207 0.207 100.0 77: (ns/day) (hour/ns) -77: Performance: 159.858 0.150 +77: Performance: 7.100 3.381 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 77: @@ -79812,7 +79989,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79839,12 +80016,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.8 +77: Time: 0.171 0.171 100.0 77: (ns/day) (hour/ns) -77: Performance: 108.314 0.222 +77: Performance: 8.581 2.797 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (994 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (984 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -79864,7 +80041,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79891,9 +80068,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.9 +77: Time: 0.098 0.098 99.9 77: (ns/day) (hour/ns) -77: Performance: 95.255 0.252 +77: Performance: 15.015 1.598 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79912,7 +80089,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79939,9 +80116,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.8 +77: Time: 0.028 0.028 99.8 77: (ns/day) (hour/ns) -77: Performance: 160.616 0.149 +77: Performance: 51.874 0.463 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79962,7 +80139,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -79989,9 +80166,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.8 +77: Time: 0.078 0.078 99.9 77: (ns/day) (hour/ns) -77: Performance: 139.046 0.173 +77: Performance: 18.727 1.282 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80013,7 +80190,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -80040,9 +80217,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.8 +77: Time: 0.102 0.102 99.9 77: (ns/day) (hour/ns) -77: Performance: 124.560 0.193 +77: Performance: 14.362 1.671 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 77: @@ -80064,7 +80241,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -80091,9 +80268,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.8 +77: Time: 0.083 0.083 99.9 77: (ns/day) (hour/ns) -77: Performance: 120.621 0.199 +77: Performance: 17.716 1.355 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 77: @@ -80115,7 +80292,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -80142,12 +80319,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.8 +77: Time: 0.072 0.072 99.9 77: (ns/day) (hour/ns) -77: Performance: 156.218 0.154 +77: Performance: 20.486 1.172 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (119 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (796 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -80162,7 +80339,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80190,9 +80367,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.022 0.022 99.9 +77: Time: 0.078 0.078 99.9 77: (ns/day) (hour/ns) -77: Performance: 65.644 0.366 +77: Performance: 18.851 1.273 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80206,7 +80383,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80234,9 +80411,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.4 +77: Time: 0.055 0.055 99.8 77: (ns/day) (hour/ns) -77: Performance: 286.713 0.084 +77: Performance: 26.591 0.903 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80260,7 +80437,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80288,9 +80465,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.5 +77: Time: 0.047 0.047 99.9 77: (ns/day) (hour/ns) -77: Performance: 111.905 0.214 +77: Performance: 31.370 0.765 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80315,7 +80492,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80343,9 +80520,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.8 +77: Time: 0.068 0.068 99.9 77: (ns/day) (hour/ns) -77: Performance: 92.769 0.259 +77: Performance: 21.715 1.105 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 77: @@ -80370,7 +80547,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80398,9 +80575,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.056 0.056 99.9 77: (ns/day) (hour/ns) -77: Performance: 136.608 0.176 +77: Performance: 26.086 0.920 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 77: @@ -80425,7 +80602,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80453,12 +80630,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.8 +77: Time: 0.069 0.069 99.9 77: (ns/day) (hour/ns) -77: Performance: 138.223 0.174 +77: Performance: 21.255 1.129 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (133 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (733 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -80481,7 +80658,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80509,9 +80686,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.059 0.059 99.9 77: (ns/day) (hour/ns) -77: Performance: 182.088 0.132 +77: Performance: 24.956 0.962 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80533,7 +80710,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80561,9 +80738,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.8 +77: Time: 0.039 0.039 99.8 77: (ns/day) (hour/ns) -77: Performance: 97.186 0.247 +77: Performance: 37.250 0.644 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80587,7 +80764,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80615,9 +80792,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.066 0.066 99.9 77: (ns/day) (hour/ns) -77: Performance: 133.882 0.179 +77: Performance: 22.263 1.078 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80642,7 +80819,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80670,9 +80847,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.4 +77: Time: 0.082 0.082 99.9 77: (ns/day) (hour/ns) -77: Performance: 95.191 0.252 +77: Performance: 17.879 1.342 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 77: @@ -80697,7 +80874,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80725,9 +80902,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.017 99.8 +77: Time: 0.055 0.056 99.9 77: (ns/day) (hour/ns) -77: Performance: 87.330 0.275 +77: Performance: 26.442 0.908 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 77: @@ -80752,7 +80929,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80780,12 +80957,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.017 99.8 +77: Time: 0.061 0.061 99.9 77: (ns/day) (hour/ns) -77: Performance: 86.136 0.279 +77: Performance: 24.155 0.994 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (136 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (691 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -80800,7 +80977,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80828,9 +81005,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.017 99.8 +77: Time: 0.224 0.224 100.0 77: (ns/day) (hour/ns) -77: Performance: 88.010 0.273 +77: Performance: 6.546 3.666 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80844,7 +81021,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80872,9 +81049,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.056 0.056 99.9 77: (ns/day) (hour/ns) -77: Performance: 194.568 0.123 +77: Performance: 26.298 0.913 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80890,7 +81067,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80918,9 +81095,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.7 +77: Time: 0.063 0.063 99.8 77: (ns/day) (hour/ns) -77: Performance: 150.988 0.159 +77: Performance: 23.134 1.037 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80937,7 +81114,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -80965,9 +81142,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.7 +77: Time: 0.098 0.098 99.9 77: (ns/day) (hour/ns) -77: Performance: 174.181 0.138 +77: Performance: 14.984 1.602 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 77: @@ -80984,7 +81161,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81012,9 +81189,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.7 +77: Time: 0.082 0.082 99.9 77: (ns/day) (hour/ns) -77: Performance: 179.782 0.133 +77: Performance: 17.867 1.343 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 77: @@ -81031,7 +81208,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81059,12 +81236,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.8 +77: Time: 0.047 0.047 99.8 77: (ns/day) (hour/ns) -77: Performance: 94.140 0.255 +77: Performance: 31.360 0.765 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (113 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (937 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -81079,7 +81256,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81107,9 +81284,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.043 0.043 99.8 77: (ns/day) (hour/ns) -77: Performance: 114.085 0.210 +77: Performance: 33.815 0.710 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81123,7 +81300,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81151,9 +81328,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.7 +77: Time: 0.037 0.037 99.8 77: (ns/day) (hour/ns) -77: Performance: 164.173 0.146 +77: Performance: 40.117 0.598 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81177,7 +81354,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81205,9 +81382,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.017 99.9 +77: Time: 0.042 0.042 99.8 77: (ns/day) (hour/ns) -77: Performance: 88.025 0.273 +77: Performance: 34.632 0.693 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81232,7 +81409,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81260,9 +81437,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.7 +77: Time: 0.044 0.044 99.8 77: (ns/day) (hour/ns) -77: Performance: 156.301 0.154 +77: Performance: 33.167 0.724 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 77: @@ -81287,7 +81464,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81315,9 +81492,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.8 +77: Time: 0.051 0.051 99.8 77: (ns/day) (hour/ns) -77: Performance: 93.545 0.257 +77: Performance: 28.591 0.839 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 77: @@ -81342,7 +81519,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81370,12 +81547,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.022 0.022 99.9 +77: Time: 0.048 0.048 99.9 77: (ns/day) (hour/ns) -77: Performance: 66.146 0.363 +77: Performance: 30.715 0.781 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (147 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (499 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -81396,7 +81573,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81424,9 +81601,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.7 +77: Time: 0.092 0.092 99.9 77: (ns/day) (hour/ns) -77: Performance: 98.800 0.243 +77: Performance: 15.951 1.505 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81446,7 +81623,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81474,9 +81651,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.7 +77: Time: 0.101 0.102 99.9 77: (ns/day) (hour/ns) -77: Performance: 156.063 0.154 +77: Performance: 14.465 1.659 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81506,7 +81683,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81534,9 +81711,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.078 0.078 99.9 77: (ns/day) (hour/ns) -77: Performance: 120.770 0.199 +77: Performance: 18.783 1.278 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81567,7 +81744,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81595,9 +81772,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.010 99.6 +77: Time: 0.169 0.169 100.0 77: (ns/day) (hour/ns) -77: Performance: 154.482 0.155 +77: Performance: 8.688 2.763 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 77: @@ -81628,7 +81805,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81656,9 +81833,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.8 +77: Time: 0.073 0.073 99.9 77: (ns/day) (hour/ns) -77: Performance: 120.057 0.200 +77: Performance: 20.074 1.196 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 77: @@ -81689,7 +81866,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81717,12 +81894,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.7 +77: Time: 0.050 0.050 99.8 77: (ns/day) (hour/ns) -77: Performance: 115.460 0.208 +77: Performance: 29.317 0.819 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (128 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (808 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -81737,7 +81914,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81765,9 +81942,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.048 0.048 99.8 77: (ns/day) (hour/ns) -77: Performance: 112.434 0.213 +77: Performance: 30.546 0.786 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81781,7 +81958,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81809,9 +81986,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.8 +77: Time: 0.049 0.049 99.7 77: (ns/day) (hour/ns) -77: Performance: 105.254 0.228 +77: Performance: 29.773 0.806 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81827,7 +82004,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81855,9 +82032,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.020 0.021 99.7 +77: Time: 0.051 0.052 99.9 77: (ns/day) (hour/ns) -77: Performance: 71.537 0.335 +77: Performance: 28.495 0.842 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81874,7 +82051,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81902,9 +82079,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.127 0.127 99.9 77: (ns/day) (hour/ns) -77: Performance: 113.973 0.211 +77: Performance: 11.542 2.079 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 77: @@ -81921,7 +82098,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81949,9 +82126,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.8 +77: Time: 0.060 0.060 99.9 77: (ns/day) (hour/ns) -77: Performance: 119.966 0.200 +77: Performance: 24.466 0.981 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 77: @@ -81968,7 +82145,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 77: @@ -81996,18 +82173,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.8 +77: Time: 0.078 0.078 99.9 77: (ns/day) (hour/ns) -77: Performance: 99.581 0.241 +77: Performance: 18.763 1.279 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (142 ms) -77: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (6201 ms total) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (667 ms) +77: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (13769 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 25 tests from 1 test suite ran. (6257 ms total) +77: [==========] 25 tests from 1 test suite ran. (14166 ms total) 77: [ PASSED ] 25 tests. -77/85 Test #77: MdrunCoordinationCouplingTests1Rank ....... Passed 6.28 sec +77/85 Test #77: MdrunCoordinationCouplingTests1Rank ....... Passed 14.29 sec test 78 Start 78: MdrunCoordinationCouplingTests2Ranks @@ -82036,7 +82213,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82067,19 +82244,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.2%. -78: The balanceable part of the MD step is 57%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 4.4%. +78: The balanceable part of the MD step is 53%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 2.4%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 57 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 196.4 +78: Time: 0.234 0.177 132.4 78: (ns/day) (hour/ns) -78: Performance: 110.686 0.217 +78: Performance: 8.304 2.890 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82098,7 +82276,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82130,18 +82308,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.5%. -78: The balanceable part of the MD step is 52%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.3%. +78: Average load imbalance: 1.2%. +78: The balanceable part of the MD step is 51%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.6%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 70 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.3 +78: Time: 0.153 0.133 115.6 78: (ns/day) (hour/ns) -78: Performance: 201.914 0.119 +78: Performance: 11.077 2.167 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82170,7 +82348,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82201,19 +82379,29 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.1%. -78: The balanceable part of the MD step is 44%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 42.7%. +78: The balanceable part of the MD step is 34%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 14.6%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: +78: NOTE: 14.6 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. 78: -78: NOTE: 64 % of the run time was spent communicating energies, +78: NOTE: 21 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 39 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.3 +78: Time: 1.804 0.902 200.0 78: (ns/day) (hour/ns) -78: Performance: 203.139 0.118 +78: Performance: 1.628 14.742 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82243,7 +82431,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82275,18 +82463,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 4.5%. -78: The balanceable part of the MD step is 41%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.8%. +78: Average load imbalance: 0.1%. +78: The balanceable part of the MD step is 34%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.0%. 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 58 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.019 0.009 198.8 +78: Time: 0.147 0.092 161.0 78: (ns/day) (hour/ns) -78: Performance: 154.729 0.155 +78: Performance: 16.039 1.496 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -82316,7 +82504,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82348,18 +82536,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.9%. -78: The balanceable part of the MD step is 44%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.8%. +78: Average load imbalance: 1.8%. +78: The balanceable part of the MD step is 37%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.6%. 78: 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 56 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.4 +78: Time: 0.174 0.087 199.5 78: (ns/day) (hour/ns) -78: Performance: 206.188 0.116 +78: Performance: 16.873 1.422 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -82389,7 +82577,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82422,20 +82610,20 @@ 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. 78: Average load imbalance: 2.7%. -78: The balanceable part of the MD step is 42%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.1%. +78: The balanceable part of the MD step is 36%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.0%. 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.019 0.010 198.5 +78: Time: 0.097 0.049 199.1 78: (ns/day) (hour/ns) -78: Performance: 151.868 0.158 +78: Performance: 30.106 0.797 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (208 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (5703 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -82463,7 +82651,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82495,18 +82683,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.8%. -78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.0%. +78: Average load imbalance: 0.6%. +78: The balanceable part of the MD step is 52%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.009 198.3 +78: Time: 0.095 0.048 199.6 78: (ns/day) (hour/ns) -78: Performance: 158.735 0.151 +78: Performance: 30.821 0.779 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82533,7 +82721,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82565,18 +82753,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.6%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.8%. +78: Average load imbalance: 0.6%. +78: The balanceable part of the MD step is 51%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: -78: NOTE: 71 % of the run time was spent communicating energies, +78: NOTE: 55 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.8 +78: Time: 0.071 0.036 199.3 78: (ns/day) (hour/ns) -78: Performance: 133.071 0.180 +78: Performance: 41.066 0.584 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82605,7 +82793,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82637,18 +82825,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.6%. -78: The balanceable part of the MD step is 40%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.3%. +78: Average load imbalance: 1.8%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.9%. 78: 78: -78: NOTE: 72 % of the run time was spent communicating energies, +78: NOTE: 66 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.8 +78: Time: 0.080 0.040 199.2 78: (ns/day) (hour/ns) -78: Performance: 130.106 0.184 +78: Performance: 36.732 0.653 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82678,7 +82866,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82709,19 +82897,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.0%. -78: The balanceable part of the MD step is 45%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 8.8%. +78: The balanceable part of the MD step is 40%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 3.6%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 80 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.020 0.010 198.6 +78: Time: 0.150 0.075 199.5 78: (ns/day) (hour/ns) -78: Performance: 145.565 0.165 +78: Performance: 19.503 1.231 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 78: @@ -82751,7 +82940,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82783,18 +82972,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 4.5%. -78: The balanceable part of the MD step is 44%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.0%. +78: Average load imbalance: 2.6%. +78: The balanceable part of the MD step is 43%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.1%. 78: 78: -78: NOTE: 52 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.021 0.011 198.7 +78: Time: 0.054 0.027 199.3 78: (ns/day) (hour/ns) -78: Performance: 139.119 0.173 +78: Performance: 54.065 0.444 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 78: @@ -82824,7 +83013,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82856,21 +83045,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.3%. -78: The balanceable part of the MD step is 48%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. -78: +78: Average load imbalance: 4.3%. +78: The balanceable part of the MD step is 44%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.9%. 78: -78: NOTE: 59 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.017 199.3 +78: Time: 0.158 0.141 112.0 78: (ns/day) (hour/ns) -78: Performance: 86.507 0.277 +78: Performance: 10.428 2.302 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (742 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2228 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -82890,7 +83076,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82922,18 +83108,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.5%. -78: The balanceable part of the MD step is 57%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.9%. +78: Average load imbalance: 2.3%. +78: The balanceable part of the MD step is 52%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.2%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 199.0 +78: Time: 0.086 0.043 199.6 78: (ns/day) (hour/ns) -78: Performance: 121.107 0.198 +78: Performance: 33.988 0.706 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82952,7 +83138,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -82984,18 +83170,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.7%. -78: The balanceable part of the MD step is 53%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.9%. +78: Average load imbalance: 3.1%. +78: The balanceable part of the MD step is 50%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.6%. 78: 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.035 0.018 199.2 +78: Time: 0.030 0.015 198.7 78: (ns/day) (hour/ns) -78: Performance: 83.014 0.289 +78: Performance: 97.162 0.247 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83016,7 +83202,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -83047,19 +83233,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.2%. -78: The balanceable part of the MD step is 42%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 4.7%. +78: The balanceable part of the MD step is 48%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 2.2%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 73 % of the run time was spent communicating energies, +78: NOTE: 62 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.050 0.035 142.8 +78: Time: 0.102 0.051 199.6 78: (ns/day) (hour/ns) -78: Performance: 42.135 0.570 +78: Performance: 28.724 0.836 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83081,7 +83268,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -83112,23 +83299,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.4%. -78: The balanceable part of the MD step is 2%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.0%. -78: +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 5.8%. +78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 2.7%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: -78: NOTE: 60 % of the run time was spent in domain decomposition, -78: 0 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 19 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.058 0.029 199.6 +78: Time: 0.054 0.027 198.8 78: (ns/day) (hour/ns) -78: Performance: 50.731 0.473 +78: Performance: 53.945 0.445 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 78: @@ -83150,7 +83334,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -83182,18 +83366,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.4%. +78: Average load imbalance: 1.0%. 78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.1%. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: 78: -78: NOTE: 55 % of the run time was spent communicating energies, +78: NOTE: 66 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.8 +78: Time: 0.158 0.113 139.9 78: (ns/day) (hour/ns) -78: Performance: 135.786 0.177 +78: Performance: 13.000 1.846 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 78: @@ -83215,7 +83399,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -83246,22 +83430,32 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.9%. -78: The balanceable part of the MD step is 45%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.9%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 22.9%. +78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 10.5%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: +78: NOTE: 10.5 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. 78: -78: NOTE: 53 % of the run time was spent communicating energies, +78: NOTE: 14 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 199.1 +78: Time: 1.108 0.634 174.8 78: (ns/day) (hour/ns) -78: Performance: 97.622 0.246 +78: Performance: 2.317 10.359 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (328 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2184 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -83281,7 +83475,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -83314,17 +83508,17 @@ 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. 78: Average load imbalance: 0.5%. -78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.3%. +78: The balanceable part of the MD step is 51%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.2%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 61 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 199.0 +78: Time: 0.142 0.071 199.7 78: (ns/day) (hour/ns) -78: Performance: 126.018 0.190 +78: Performance: 20.659 1.162 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83343,7 +83537,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -83375,18 +83569,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.3%. +78: Average load imbalance: 2.6%. 78: The balanceable part of the MD step is 53%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.2%. +78: Part of the total run time spent waiting due to load imbalance: 1.4%. 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 70 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.011 198.9 +78: Time: 0.063 0.031 199.5 78: (ns/day) (hour/ns) -78: Performance: 129.203 0.186 +78: Performance: 46.809 0.513 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83407,7 +83601,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -83438,19 +83632,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.3%. -78: The balanceable part of the MD step is 48%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 5.4%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 2.5%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 81 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.8 +78: Time: 0.102 0.063 162.0 78: (ns/day) (hour/ns) -78: Performance: 134.934 0.178 +78: Performance: 23.228 1.033 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83472,7 +83667,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -83504,18 +83699,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.6%. -78: The balanceable part of the MD step is 47%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.2%. +78: Average load imbalance: 3.7%. +78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.7%. 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.017 0.009 198.6 +78: Time: 0.051 0.026 198.7 78: (ns/day) (hour/ns) -78: Performance: 166.757 0.144 +78: Performance: 57.268 0.419 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 78: @@ -83537,7 +83732,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -83568,19 +83763,29 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.3%. -78: The balanceable part of the MD step is 48%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 17.4%. +78: The balanceable part of the MD step is 49%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 8.5%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: +78: NOTE: 8.5 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. 78: -78: NOTE: 54 % of the run time was spent communicating energies, +78: NOTE: 13 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.2 +78: Time: 3.680 1.856 198.3 78: (ns/day) (hour/ns) -78: Performance: 203.666 0.118 +78: Performance: 0.791 30.323 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 78: @@ -83602,7 +83807,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -83634,21 +83839,21 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.3%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: Average load imbalance: 1.0%. +78: The balanceable part of the MD step is 44%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.4%. 78: 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 80 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 198.6 +78: Time: 0.175 0.141 123.7 78: (ns/day) (hour/ns) -78: Performance: 110.081 0.218 +78: Performance: 10.393 2.309 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (553 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (4655 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -83663,7 +83868,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -83693,13 +83898,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 58 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.8 +78: Time: 0.164 0.082 199.8 78: (ns/day) (hour/ns) -78: Performance: 133.232 0.180 +78: Performance: 17.865 1.343 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83713,7 +83918,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -83743,13 +83948,12 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 198.9 +78: Time: 0.159 0.168 95.1 78: (ns/day) (hour/ns) -78: Performance: 117.414 0.204 +78: Performance: 8.760 2.740 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83773,7 +83977,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -83803,13 +84007,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 61 % of the run time was spent communicating energies, +78: NOTE: 72 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 196.0 +78: Time: 0.162 0.082 197.2 78: (ns/day) (hour/ns) -78: Performance: 190.928 0.126 +78: Performance: 17.878 1.342 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83834,7 +84038,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -83864,13 +84068,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 68 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.013 198.6 +78: Time: 0.090 0.083 108.5 78: (ns/day) (hour/ns) -78: Performance: 108.986 0.220 +78: Performance: 17.735 1.353 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 78: @@ -83895,7 +84099,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -83925,13 +84129,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 71 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 198.1 +78: Time: 0.106 0.059 179.5 78: (ns/day) (hour/ns) -78: Performance: 112.383 0.214 +78: Performance: 24.963 0.961 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 78: @@ -83956,7 +84160,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -83986,16 +84190,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 64 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.007 198.3 +78: Time: 0.086 0.043 199.6 78: (ns/day) (hour/ns) -78: Performance: 199.043 0.121 +78: Performance: 34.169 0.702 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (721 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1693 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -84018,7 +84222,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84048,13 +84252,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 44 % of the run time was spent communicating energies, +78: NOTE: 62 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 198.4 +78: Time: 0.118 0.059 199.7 78: (ns/day) (hour/ns) -78: Performance: 186.617 0.129 +78: Performance: 24.790 0.968 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84076,7 +84280,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84106,13 +84310,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 55 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.313 0.156 199.9 +78: Time: 2.304 1.228 187.6 78: (ns/day) (hour/ns) -78: Performance: 9.387 2.557 +78: Performance: 1.196 20.065 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84136,7 +84340,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84166,13 +84370,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.015 199.2 +78: Time: 0.054 0.027 199.3 78: (ns/day) (hour/ns) -78: Performance: 95.150 0.252 +78: Performance: 54.155 0.443 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84197,7 +84401,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84227,13 +84431,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 78 % of the run time was spent communicating energies, +78: NOTE: 74 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.033 0.033 102.1 +78: Time: 0.187 0.185 100.7 78: (ns/day) (hour/ns) -78: Performance: 44.984 0.534 +78: Performance: 7.930 3.026 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 78: @@ -84258,7 +84462,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84288,13 +84492,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 58 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 199.1 +78: Time: 0.071 0.036 199.4 78: (ns/day) (hour/ns) -78: Performance: 117.310 0.205 +78: Performance: 41.106 0.584 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 78: @@ -84319,7 +84523,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84349,16 +84553,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 73 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.028 0.014 199.0 +78: Time: 0.122 0.115 106.3 78: (ns/day) (hour/ns) -78: Performance: 105.921 0.227 +78: Performance: 12.779 1.878 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (892 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (3843 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -84373,7 +84577,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84403,13 +84607,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 100 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.009 198.4 +78: Time: 3.484 1.786 195.1 78: (ns/day) (hour/ns) -78: Performance: 158.515 0.151 +78: Performance: 0.822 29.183 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84423,7 +84627,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84453,13 +84657,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 65 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.028 0.014 199.0 +78: Time: 0.094 0.047 199.3 78: (ns/day) (hour/ns) -78: Performance: 104.520 0.230 +78: Performance: 31.006 0.774 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84475,7 +84679,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84505,13 +84709,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 67 % of the run time was spent communicating energies, +78: NOTE: 63 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.4 +78: Time: 0.067 0.034 199.1 78: (ns/day) (hour/ns) -78: Performance: 191.397 0.125 +78: Performance: 43.793 0.548 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84528,7 +84732,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84558,13 +84762,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 77 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.035 97.1 +78: Time: 0.095 0.048 199.6 78: (ns/day) (hour/ns) -78: Performance: 41.992 0.572 +78: Performance: 30.905 0.777 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 78: @@ -84581,7 +84785,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84611,13 +84815,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 41 % of the run time was spent communicating energies, +78: NOTE: 61 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 199.1 +78: Time: 0.158 0.079 199.6 78: (ns/day) (hour/ns) -78: Performance: 106.687 0.225 +78: Performance: 18.566 1.293 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 78: @@ -84634,7 +84838,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84664,16 +84868,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 69 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 199.0 +78: Time: 0.134 0.079 169.5 78: (ns/day) (hour/ns) -78: Performance: 111.612 0.215 +78: Performance: 18.598 1.290 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (845 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4855 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -84688,7 +84892,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84718,13 +84922,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.015 199.1 +78: Time: 0.101 0.051 199.5 78: (ns/day) (hour/ns) -78: Performance: 95.705 0.251 +78: Performance: 29.052 0.826 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84738,7 +84942,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84768,13 +84972,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 66 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.5 +78: Time: 0.074 0.039 189.7 78: (ns/day) (hour/ns) -78: Performance: 189.423 0.127 +78: Performance: 37.826 0.634 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84790,7 +84994,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84820,13 +85024,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 54 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.7 +78: Time: 1.932 0.984 196.3 78: (ns/day) (hour/ns) -78: Performance: 129.770 0.185 +78: Performance: 1.493 16.079 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84843,7 +85047,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84873,13 +85077,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 59 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.6 +78: Time: 0.060 0.030 198.9 78: (ns/day) (hour/ns) -78: Performance: 188.599 0.127 +78: Performance: 48.860 0.491 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 78: @@ -84896,7 +85100,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84926,13 +85130,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 76 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.021 0.010 198.9 +78: Time: 0.086 0.051 168.5 78: (ns/day) (hour/ns) -78: Performance: 140.576 0.171 +78: Performance: 28.775 0.834 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 78: @@ -84949,7 +85153,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -84979,16 +85183,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 72 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.017 0.008 198.6 +78: Time: 0.110 0.055 199.4 78: (ns/day) (hour/ns) -78: Performance: 172.859 0.139 +78: Performance: 26.680 0.900 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (155 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3669 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -85008,7 +85212,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85038,13 +85242,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 70 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.007 198.5 +78: Time: 0.110 0.055 199.5 78: (ns/day) (hour/ns) -78: Performance: 196.944 0.122 +78: Performance: 26.636 0.901 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85063,7 +85267,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85093,13 +85297,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 44 % of the run time was spent communicating energies, +78: NOTE: 74 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.010 0.005 197.9 +78: Time: 0.099 0.061 160.9 78: (ns/day) (hour/ns) -78: Performance: 278.956 0.086 +78: Performance: 23.899 1.004 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85128,7 +85332,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85158,13 +85362,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 75 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.020 0.010 196.7 +78: Time: 0.146 0.119 122.8 78: (ns/day) (hour/ns) -78: Performance: 141.944 0.169 +78: Performance: 12.353 1.943 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85194,7 +85398,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85224,13 +85428,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 59 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 199.0 +78: Time: 0.110 0.055 199.7 78: (ns/day) (hour/ns) -78: Performance: 96.912 0.248 +78: Performance: 26.643 0.901 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 78: @@ -85260,7 +85464,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85290,13 +85494,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 59 % of the run time was spent communicating energies, +78: NOTE: 62 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 199.0 +78: Time: 0.081 0.041 199.3 78: (ns/day) (hour/ns) -78: Performance: 132.591 0.181 +78: Performance: 36.039 0.666 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 78: @@ -85326,7 +85530,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85356,16 +85560,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 199.1 +78: Time: 0.063 0.031 199.4 78: (ns/day) (hour/ns) -78: Performance: 116.822 0.205 +78: Performance: 46.663 0.514 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (393 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2165 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -85393,7 +85597,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85423,13 +85627,12 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 46 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.4 +78: Time: 0.226 0.193 117.2 78: (ns/day) (hour/ns) -78: Performance: 192.215 0.125 +78: Performance: 7.611 3.153 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85456,7 +85659,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85486,13 +85689,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 57 % of the run time was spent communicating energies, +78: NOTE: 70 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.3 +78: Time: 0.118 0.059 199.3 78: (ns/day) (hour/ns) -78: Performance: 207.931 0.115 +78: Performance: 24.815 0.967 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85521,7 +85724,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85551,13 +85754,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 75 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.010 0.005 196.9 +78: Time: 0.122 0.113 108.0 78: (ns/day) (hour/ns) -78: Performance: 294.062 0.082 +78: Performance: 13.006 1.845 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85587,7 +85790,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85617,13 +85820,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 37 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.085 0.043 199.6 +78: Time: 0.099 0.049 199.5 78: (ns/day) (hour/ns) -78: Performance: 34.454 0.697 +78: Performance: 29.718 0.808 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 78: @@ -85653,7 +85856,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85683,13 +85886,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 41 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 199.0 +78: Time: 0.094 0.135 69.5 78: (ns/day) (hour/ns) -78: Performance: 115.301 0.208 +78: Performance: 10.881 2.206 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 78: @@ -85719,7 +85922,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85749,16 +85952,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 66 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.0 +78: Time: 0.245 0.123 199.7 78: (ns/day) (hour/ns) -78: Performance: 206.804 0.116 +78: Performance: 11.955 2.008 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (250 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3052 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -85778,7 +85981,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85808,13 +86011,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.011 198.9 +78: Time: 0.085 0.043 199.4 78: (ns/day) (hour/ns) -78: Performance: 128.768 0.186 +78: Performance: 34.434 0.697 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85833,7 +86036,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85863,13 +86066,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 199.0 +78: Time: 0.038 0.019 198.1 78: (ns/day) (hour/ns) -78: Performance: 135.700 0.177 +78: Performance: 76.829 0.312 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85890,7 +86093,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85920,13 +86123,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 51 % of the run time was spent communicating energies, +78: NOTE: 40 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.1 +78: Time: 0.038 0.029 133.7 78: (ns/day) (hour/ns) -78: Performance: 209.416 0.115 +78: Performance: 51.288 0.468 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85948,7 +86151,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -85978,13 +86181,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 56 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 199.0 +78: Time: 0.071 0.036 199.4 78: (ns/day) (hour/ns) -78: Performance: 116.307 0.206 +78: Performance: 41.199 0.583 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 78: @@ -86006,7 +86209,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86036,13 +86239,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 56 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.3 +78: Time: 0.055 0.028 198.8 78: (ns/day) (hour/ns) -78: Performance: 193.228 0.124 +78: Performance: 52.660 0.456 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 78: @@ -86064,7 +86267,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86094,16 +86297,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 67 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 198.5 +78: Time: 0.126 0.133 94.7 78: (ns/day) (hour/ns) -78: Performance: 183.578 0.131 +78: Performance: 11.066 2.169 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (280 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (948 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -86123,7 +86326,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86153,13 +86356,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 44 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.3 +78: Time: 0.110 0.055 199.4 78: (ns/day) (hour/ns) -78: Performance: 206.908 0.116 +78: Performance: 26.714 0.898 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86178,7 +86381,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86208,13 +86411,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 67 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.013 0.007 198.3 +78: Time: 0.122 0.089 137.2 78: (ns/day) (hour/ns) -78: Performance: 216.976 0.111 +78: Performance: 16.510 1.454 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86235,7 +86438,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86265,13 +86468,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 65 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.9 +78: Time: 0.071 0.036 199.6 78: (ns/day) (hour/ns) -78: Performance: 132.741 0.181 +78: Performance: 41.022 0.585 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86293,7 +86496,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86323,13 +86526,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 60 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.007 198.3 +78: Time: 0.122 0.089 137.1 78: (ns/day) (hour/ns) -78: Performance: 196.758 0.122 +78: Performance: 16.524 1.452 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 78: @@ -86351,7 +86554,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86381,13 +86584,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 198.9 +78: Time: 1.460 0.766 190.6 78: (ns/day) (hour/ns) -78: Performance: 124.202 0.193 +78: Performance: 1.918 12.514 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 78: @@ -86409,7 +86612,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86439,16 +86642,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 67 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.032 0.016 198.7 +78: Time: 0.150 0.123 122.2 78: (ns/day) (hour/ns) -78: Performance: 92.151 0.260 +78: Performance: 11.930 2.012 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (692 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3190 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -86463,7 +86666,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86493,13 +86696,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.012 199.2 +78: Time: 0.071 0.036 199.5 78: (ns/day) (hour/ns) -78: Performance: 118.491 0.203 +78: Performance: 41.210 0.582 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86513,7 +86716,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86543,13 +86746,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 44 % of the run time was spent communicating energies, +78: NOTE: 100 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.011 0.006 196.1 +78: Time: 0.110 0.055 199.4 78: (ns/day) (hour/ns) -78: Performance: 259.919 0.092 +78: Performance: 26.703 0.899 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86573,7 +86776,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86603,17 +86806,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 35 % of the run time was spent in domain decomposition, -78: 0 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) -78: -78: NOTE: 31 % of the run time was spent communicating energies, +78: NOTE: 66 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.036 0.018 199.5 +78: Time: 0.109 0.134 81.1 78: (ns/day) (hour/ns) -78: Performance: 82.073 0.292 +78: Performance: 10.925 2.197 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86638,7 +86837,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86668,13 +86867,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 59 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.028 0.014 199.2 +78: Time: 0.226 0.169 133.8 78: (ns/day) (hour/ns) -78: Performance: 103.695 0.231 +78: Performance: 8.694 2.760 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 78: @@ -86699,7 +86898,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86733,9 +86932,9 @@ 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.032 0.016 199.2 +78: Time: 0.088 0.044 199.7 78: (ns/day) (hour/ns) -78: Performance: 92.538 0.259 +78: Performance: 33.448 0.718 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 78: @@ -86760,7 +86959,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86790,16 +86989,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 51 % of the run time was spent communicating energies, +78: NOTE: 71 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 199.2 +78: Time: 0.234 0.171 136.9 78: (ns/day) (hour/ns) -78: Performance: 98.491 0.244 +78: Performance: 8.594 2.793 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (767 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2084 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -86822,7 +87021,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86852,13 +87051,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 55 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 198.5 +78: Time: 0.087 0.044 199.5 78: (ns/day) (hour/ns) -78: Performance: 96.619 0.248 +78: Performance: 33.541 0.716 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86880,7 +87079,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86910,13 +87109,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.013 0.007 197.6 +78: Time: 0.065 0.033 199.3 78: (ns/day) (hour/ns) -78: Performance: 219.703 0.109 +78: Performance: 45.194 0.531 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86940,7 +87139,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -86970,13 +87169,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.013 0.007 196.2 +78: Time: 0.050 0.025 198.8 78: (ns/day) (hour/ns) -78: Performance: 223.948 0.107 +78: Performance: 58.722 0.409 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87001,7 +87200,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87031,13 +87230,17 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 74 % of the run time was spent communicating energies, +78: NOTE: 0 % of the run time was spent in domain decomposition, +78: 22 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 27 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.033 0.026 124.2 +78: Time: 0.131 0.066 199.7 78: (ns/day) (hour/ns) -78: Performance: 55.883 0.429 +78: Performance: 22.389 1.072 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 78: @@ -87062,7 +87265,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87092,13 +87295,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 79 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 199.2 +78: Time: 0.152 0.134 113.4 78: (ns/day) (hour/ns) -78: Performance: 112.366 0.214 +78: Performance: 10.984 2.185 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 78: @@ -87123,7 +87326,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87153,16 +87356,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 62 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.012 199.2 +78: Time: 0.150 0.075 199.6 78: (ns/day) (hour/ns) -78: Performance: 118.241 0.203 +78: Performance: 19.533 1.229 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (399 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (1365 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -87177,7 +87380,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87207,13 +87410,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 53 % of the run time was spent communicating energies, +78: NOTE: 70 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.014 198.8 +78: Time: 0.158 0.079 199.6 78: (ns/day) (hour/ns) -78: Performance: 102.044 0.235 +78: Performance: 18.553 1.294 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87227,7 +87430,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87261,9 +87464,9 @@ 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.037 0.019 198.9 +78: Time: 0.118 0.103 114.8 78: (ns/day) (hour/ns) -78: Performance: 78.854 0.304 +78: Performance: 14.250 1.684 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87279,7 +87482,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87309,13 +87512,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.019 0.510 200.0 +78: Time: 0.096 0.048 199.7 78: (ns/day) (hour/ns) -78: Performance: 2.882 8.328 +78: Performance: 30.440 0.788 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87332,7 +87535,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87362,13 +87565,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 59 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.308 0.654 200.0 +78: Time: 0.309 0.162 190.1 78: (ns/day) (hour/ns) -78: Performance: 2.245 10.691 +78: Performance: 9.052 2.651 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 78: @@ -87385,7 +87588,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87415,13 +87618,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 56 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.739 0.369 200.0 +78: Time: 0.126 0.063 199.5 78: (ns/day) (hour/ns) -78: Performance: 3.977 6.035 +78: Performance: 23.291 1.030 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 78: @@ -87438,7 +87641,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87468,16 +87671,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 100 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 198.7 +78: Time: 0.184 0.092 199.7 78: (ns/day) (hour/ns) -78: Performance: 115.114 0.208 +78: Performance: 15.954 1.504 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (2139 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (2079 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -87492,7 +87695,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87522,13 +87725,17 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 47 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 32 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 199.1 +78: Time: 0.308 0.166 185.3 78: (ns/day) (hour/ns) -78: Performance: 114.095 0.210 +78: Performance: 8.836 2.716 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87542,7 +87749,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87572,13 +87779,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.015 195.3 +78: Time: 0.080 0.040 199.6 78: (ns/day) (hour/ns) -78: Performance: 99.705 0.241 +78: Performance: 36.819 0.652 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87594,7 +87801,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87624,13 +87831,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 76 % of the run time was spent communicating energies, +78: NOTE: 69 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.032 0.018 177.7 +78: Time: 0.105 0.133 79.5 78: (ns/day) (hour/ns) -78: Performance: 82.248 0.292 +78: Performance: 11.071 2.168 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87647,7 +87854,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87677,13 +87884,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 69 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.032 0.016 198.9 +78: Time: 0.182 0.165 110.3 78: (ns/day) (hour/ns) -78: Performance: 91.773 0.262 +78: Performance: 8.914 2.692 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 78: @@ -87700,7 +87907,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87730,13 +87937,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 65 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.023 112.5 +78: Time: 0.176 0.138 127.5 78: (ns/day) (hour/ns) -78: Performance: 64.293 0.373 +78: Performance: 10.661 2.251 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 78: @@ -87753,7 +87960,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -87783,16 +87990,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 55 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.017 0.009 198.6 +78: Time: 0.096 0.048 199.6 78: (ns/day) (hour/ns) -78: Performance: 171.602 0.140 +78: Performance: 30.608 0.784 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (610 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (2339 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -87812,7 +88019,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -87844,15 +88051,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.4%. +78: Average load imbalance: 0.3%. 78: The balanceable part of the MD step is 58%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.3%. +78: Part of the total run time spent waiting due to load imbalance: 0.2%. 78: 78: +78: NOTE: 48 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 197.6 +78: Time: 0.271 0.136 199.7 78: (ns/day) (hour/ns) -78: Performance: 186.070 0.129 +78: Performance: 10.806 2.221 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87871,7 +88081,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -87903,15 +88113,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.8%. +78: Average load imbalance: 0.5%. 78: The balanceable part of the MD step is 58%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.1%. +78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 198.1 +78: Time: 0.072 0.036 199.0 78: (ns/day) (hour/ns) -78: Performance: 120.080 0.200 +78: Performance: 40.550 0.592 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87940,7 +88150,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -87972,18 +88182,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.1%. -78: The balanceable part of the MD step is 54%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: Average load imbalance: 3.9%. +78: The balanceable part of the MD step is 49%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.9%. 78: 78: -78: NOTE: 7 % of the run time was spent communicating energies, +78: NOTE: 58 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 195.0 +78: Time: 0.260 0.130 199.3 78: (ns/day) (hour/ns) -78: Performance: 192.811 0.124 +78: Performance: 11.280 2.128 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88013,7 +88223,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88044,20 +88254,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 5.0%. -78: The balanceable part of the MD step is 50%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.5%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 3.5%. +78: The balanceable part of the MD step is 44%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.5%. 78: 78: -78: NOTE: 5 % of the run time was spent communicating energies, +78: NOTE: 30 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.011 198.0 +78: Time: 0.827 0.473 174.8 78: (ns/day) (hour/ns) -78: Performance: 128.553 0.187 +78: Performance: 3.104 7.733 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 78: @@ -88087,7 +88296,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88119,15 +88328,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.8%. -78: The balanceable part of the MD step is 49%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.9%. +78: Average load imbalance: 1.5%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.021 0.011 197.8 +78: Time: 0.206 0.103 199.2 78: (ns/day) (hour/ns) -78: Performance: 138.425 0.173 +78: Performance: 14.228 1.687 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 78: @@ -88157,7 +88366,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88189,18 +88398,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.9%. -78: The balanceable part of the MD step is 50%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: Average load imbalance: 2.7%. +78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.2%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.017 198.6 +78: Time: 0.129 0.065 199.2 78: (ns/day) (hour/ns) -78: Performance: 85.677 0.280 +78: Performance: 22.607 1.062 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (379 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (1624 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -88228,7 +88437,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88260,18 +88469,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.8%. -78: The balanceable part of the MD step is 60%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.5%. +78: Average load imbalance: 0.4%. +78: The balanceable part of the MD step is 55%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.2%. 78: 78: -78: NOTE: 11 % of the run time was spent communicating energies, +78: NOTE: 54 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.011 198.3 +78: Time: 0.439 0.220 199.8 78: (ns/day) (hour/ns) -78: Performance: 128.376 0.187 +78: Performance: 6.682 3.592 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88298,7 +88507,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88331,17 +88540,14 @@ 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. 78: Average load imbalance: 0.8%. -78: The balanceable part of the MD step is 59%, load imbalance is computed from this. +78: The balanceable part of the MD step is 57%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: 78: -78: NOTE: 65 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.055 0.027 199.2 +78: Time: 0.097 0.049 199.1 78: (ns/day) (hour/ns) -78: Performance: 53.486 0.449 +78: Performance: 30.049 0.799 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88370,7 +88576,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88402,18 +88608,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.8%. -78: The balanceable part of the MD step is 57%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.0%. +78: Average load imbalance: 2.1%. +78: The balanceable part of the MD step is 55%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.2%. 78: 78: -78: NOTE: 7 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.016 198.6 +78: Time: 0.500 0.321 155.5 78: (ns/day) (hour/ns) -78: Performance: 94.696 0.253 +78: Performance: 4.572 5.250 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88443,7 +88649,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88474,16 +88680,25 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.3%. -78: The balanceable part of the MD step is 52%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.2%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 9.9%. +78: The balanceable part of the MD step is 63%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 6.2%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: +78: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. +78: +78: NOTE: 47 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 198.4 +78: Time: 5.693 2.900 196.3 78: (ns/day) (hour/ns) -78: Performance: 107.325 0.224 +78: Performance: 0.507 47.382 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 78: @@ -88513,7 +88728,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88545,15 +88760,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.7%. -78: The balanceable part of the MD step is 45%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.3%. +78: Average load imbalance: 2.9%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.4%. 78: 78: +78: NOTE: 7 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.015 198.6 +78: Time: 0.108 0.054 198.5 78: (ns/day) (hour/ns) -78: Performance: 95.158 0.252 +78: Performance: 27.028 0.888 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 78: @@ -88583,7 +88801,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88615,18 +88833,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.7%. -78: The balanceable part of the MD step is 54%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.4%. +78: Average load imbalance: 3.3%. +78: The balanceable part of the MD step is 52%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.7%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.1 +78: Time: 0.153 0.077 199.5 78: (ns/day) (hour/ns) -78: Performance: 131.834 0.182 +78: Performance: 19.145 1.254 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (193 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (6050 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -88646,7 +88864,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88678,18 +88896,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.0%. -78: The balanceable part of the MD step is 60%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.6%. -78: +78: Average load imbalance: 0.4%. +78: The balanceable part of the MD step is 56%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.2%. 78: -78: NOTE: 57 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.063 0.032 199.4 +78: Time: 0.128 0.064 199.5 78: (ns/day) (hour/ns) -78: Performance: 46.599 0.515 +78: Performance: 22.912 1.048 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88708,7 +88923,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88740,18 +88955,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.6%. -78: The balanceable part of the MD step is 61%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.3%. +78: Average load imbalance: 0.7%. +78: The balanceable part of the MD step is 58%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.4%. 78: 78: -78: NOTE: 10 % of the run time was spent communicating energies, +78: NOTE: 7 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.016 198.7 +78: Time: 0.600 0.300 199.8 78: (ns/day) (hour/ns) -78: Performance: 94.097 0.255 +78: Performance: 4.893 4.905 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88772,7 +88987,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88804,15 +89019,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.3%. -78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.3%. +78: Average load imbalance: 0.2%. +78: The balanceable part of the MD step is 41%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.0 +78: Time: 2.577 1.289 200.0 78: (ns/day) (hour/ns) -78: Performance: 134.642 0.178 +78: Performance: 1.140 21.054 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88834,7 +89049,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88866,15 +89081,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.3%. -78: The balanceable part of the MD step is 57%, load imbalance is computed from this. +78: Average load imbalance: 0.4%. +78: The balanceable part of the MD step is 54%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.2%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 197.1 +78: Time: 0.177 0.089 199.3 78: (ns/day) (hour/ns) -78: Performance: 176.526 0.136 +78: Performance: 16.581 1.447 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 78: @@ -88896,7 +89111,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88927,16 +89142,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.3%. -78: The balanceable part of the MD step is 55%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.7%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 5.7%. +78: The balanceable part of the MD step is 56%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 3.1%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: 78: +78: NOTE: 53 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 198.2 +78: Time: 0.381 0.191 199.6 78: (ns/day) (hour/ns) -78: Performance: 124.844 0.192 +78: Performance: 7.689 3.122 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 78: @@ -88958,7 +89177,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -88990,21 +89209,21 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.3%. -78: The balanceable part of the MD step is 57%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.2%. +78: Average load imbalance: 1.0%. +78: The balanceable part of the MD step is 54%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: 78: -78: NOTE: 7 % of the run time was spent communicating energies, +78: NOTE: 62 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.039 0.020 198.9 +78: Time: 0.360 0.180 199.6 78: (ns/day) (hour/ns) -78: Performance: 75.265 0.319 +78: Performance: 8.154 2.943 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (193 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (3341 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -89019,7 +89238,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89050,9 +89269,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 198.2 +78: Time: 0.104 0.052 199.3 78: (ns/day) (hour/ns) -78: Performance: 120.674 0.199 +78: Performance: 28.173 0.852 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89066,7 +89285,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89096,10 +89315,13 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 30 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.009 197.6 +78: Time: 0.040 0.020 194.0 78: (ns/day) (hour/ns) -78: Performance: 164.359 0.146 +78: Performance: 72.003 0.333 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89123,7 +89345,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89153,10 +89375,13 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 56 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 198.1 +78: Time: 0.311 0.156 199.4 78: (ns/day) (hour/ns) -78: Performance: 121.309 0.198 +78: Performance: 9.405 2.552 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89181,7 +89406,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89212,9 +89437,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.009 197.4 +78: Time: 0.097 0.049 199.2 78: (ns/day) (hour/ns) -78: Performance: 164.801 0.146 +78: Performance: 30.230 0.794 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 78: @@ -89239,7 +89464,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89270,9 +89495,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 198.5 +78: Time: 0.136 0.068 198.8 78: (ns/day) (hour/ns) -78: Performance: 98.166 0.244 +78: Performance: 21.522 1.115 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 78: @@ -89297,7 +89522,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89327,13 +89552,16 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 39 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.014 198.3 +78: Time: 0.487 0.275 177.0 78: (ns/day) (hour/ns) -78: Performance: 101.385 0.237 +78: Performance: 5.336 4.498 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (183 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (1613 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -89356,7 +89584,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89387,9 +89615,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.014 198.4 +78: Time: 0.120 0.060 199.1 78: (ns/day) (hour/ns) -78: Performance: 101.481 0.236 +78: Performance: 24.456 0.981 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89411,7 +89639,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89441,10 +89669,13 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 46 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 198.0 +78: Time: 0.531 0.275 192.9 78: (ns/day) (hour/ns) -78: Performance: 113.803 0.211 +78: Performance: 5.335 4.499 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89468,7 +89699,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89499,9 +89730,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 198.2 +78: Time: 0.106 0.053 199.1 78: (ns/day) (hour/ns) -78: Performance: 110.893 0.216 +78: Performance: 27.649 0.868 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89526,7 +89757,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89556,10 +89787,13 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 30 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 198.4 +78: Time: 0.293 0.147 199.4 78: (ns/day) (hour/ns) -78: Performance: 96.075 0.250 +78: Performance: 9.984 2.404 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 78: @@ -89584,7 +89818,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89615,9 +89849,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 197.9 +78: Time: 0.105 0.053 198.7 78: (ns/day) (hour/ns) -78: Performance: 132.412 0.181 +78: Performance: 27.907 0.860 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 78: @@ -89642,7 +89876,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89673,12 +89907,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.017 0.008 196.9 +78: Time: 0.073 0.037 198.6 78: (ns/day) (hour/ns) -78: Performance: 175.047 0.137 +78: Performance: 39.765 0.604 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (181 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (1442 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -89693,7 +89927,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89724,9 +89958,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 198.4 +78: Time: 0.095 0.048 199.1 78: (ns/day) (hour/ns) -78: Performance: 111.528 0.215 +78: Performance: 30.669 0.783 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89740,7 +89974,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89771,9 +90005,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 197.5 +78: Time: 0.065 0.033 198.5 78: (ns/day) (hour/ns) -78: Performance: 115.640 0.208 +78: Performance: 44.549 0.539 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89789,7 +90023,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89819,10 +90053,13 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 27 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 198.1 +78: Time: 0.223 0.112 199.2 78: (ns/day) (hour/ns) -78: Performance: 107.104 0.224 +78: Performance: 13.108 1.831 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89839,7 +90076,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89870,9 +90107,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.015 198.4 +78: Time: 0.160 0.080 199.1 78: (ns/day) (hour/ns) -78: Performance: 95.496 0.251 +78: Performance: 18.315 1.310 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 78: @@ -89889,7 +90126,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89920,9 +90157,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.019 0.010 197.4 +78: Time: 0.105 0.053 199.2 78: (ns/day) (hour/ns) -78: Performance: 154.028 0.156 +78: Performance: 27.886 0.861 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 78: @@ -89939,7 +90176,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -89970,12 +90207,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.014 198.2 +78: Time: 0.097 0.049 199.0 78: (ns/day) (hour/ns) -78: Performance: 101.893 0.236 +78: Performance: 30.204 0.795 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (161 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (1871 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -89990,7 +90227,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90021,9 +90258,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 198.5 +78: Time: 0.120 0.060 199.3 78: (ns/day) (hour/ns) -78: Performance: 97.806 0.245 +78: Performance: 24.397 0.984 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90037,7 +90274,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90068,9 +90305,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 198.0 +78: Time: 0.081 0.041 198.7 78: (ns/day) (hour/ns) -78: Performance: 124.873 0.192 +78: Performance: 35.840 0.670 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90094,7 +90331,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90124,10 +90361,13 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 49 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.017 0.009 197.2 +78: Time: 0.566 0.347 163.3 78: (ns/day) (hour/ns) -78: Performance: 171.301 0.140 +78: Performance: 4.234 5.668 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90152,7 +90392,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90183,9 +90423,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 191.0 +78: Time: 0.167 0.084 199.0 78: (ns/day) (hour/ns) -78: Performance: 104.520 0.230 +78: Performance: 17.485 1.373 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 78: @@ -90210,7 +90450,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90241,9 +90481,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 197.3 +78: Time: 0.113 0.057 199.3 78: (ns/day) (hour/ns) -78: Performance: 177.767 0.135 +78: Performance: 25.793 0.930 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 78: @@ -90268,7 +90508,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90299,12 +90539,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.016 198.3 +78: Time: 0.160 0.080 199.1 78: (ns/day) (hour/ns) -78: Performance: 92.870 0.258 +78: Performance: 18.301 1.311 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (161 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (1800 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -90325,7 +90565,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90355,10 +90595,13 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 24 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 197.9 +78: Time: 0.295 0.148 199.6 78: (ns/day) (hour/ns) -78: Performance: 132.084 0.182 +78: Performance: 9.924 2.418 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90378,7 +90621,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90409,9 +90652,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 197.9 +78: Time: 0.055 0.028 197.6 78: (ns/day) (hour/ns) -78: Performance: 116.455 0.206 +78: Performance: 52.681 0.456 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90441,7 +90684,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90471,13 +90714,12 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 27 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.046 0.023 198.9 +78: Time: 0.105 0.053 199.0 78: (ns/day) (hour/ns) -78: Performance: 64.002 0.375 +78: Performance: 27.848 0.862 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90508,7 +90750,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90539,9 +90781,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 197.8 +78: Time: 0.113 0.057 199.1 78: (ns/day) (hour/ns) -78: Performance: 124.077 0.193 +78: Performance: 25.806 0.930 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 78: @@ -90572,7 +90814,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90603,9 +90845,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.015 197.6 +78: Time: 0.185 0.093 199.4 78: (ns/day) (hour/ns) -78: Performance: 98.500 0.244 +78: Performance: 15.797 1.519 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 78: @@ -90636,7 +90878,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90666,16 +90908,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 8 % of the run time was spent communicating energies, +78: NOTE: 38 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.054 0.027 198.7 +78: Time: 0.583 0.292 199.7 78: (ns/day) (hour/ns) -78: Performance: 53.787 0.446 +78: Performance: 5.029 4.772 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (218 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (1704 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -90690,7 +90932,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90720,10 +90962,13 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 8 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.163 0.082 199.6 +78: Time: 0.307 0.154 199.7 78: (ns/day) (hour/ns) -78: Performance: 17.966 1.336 +78: Performance: 9.558 2.511 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90737,7 +90982,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90768,9 +91013,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 196.9 +78: Time: 0.073 0.037 198.9 78: (ns/day) (hour/ns) -78: Performance: 200.299 0.120 +78: Performance: 40.031 0.600 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90786,7 +91031,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90816,10 +91061,13 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 45 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 197.7 +78: Time: 0.455 0.228 199.6 78: (ns/day) (hour/ns) -78: Performance: 126.388 0.190 +78: Performance: 6.440 3.727 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90836,7 +91084,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90867,9 +91115,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 197.4 +78: Time: 0.113 0.057 198.8 78: (ns/day) (hour/ns) -78: Performance: 106.789 0.225 +78: Performance: 25.853 0.928 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 78: @@ -90886,7 +91134,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90917,9 +91165,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 198.1 +78: Time: 0.184 0.092 199.0 78: (ns/day) (hour/ns) -78: Performance: 114.893 0.209 +78: Performance: 15.891 1.510 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 78: @@ -90936,7 +91184,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 78: @@ -90966,19 +91214,22 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 19 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 197.6 +78: Time: 0.248 0.124 199.4 78: (ns/day) (hour/ns) -78: Performance: 107.099 0.224 +78: Performance: 11.829 2.029 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (756 ms) -78: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (12412 ms total) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (1859 ms) +78: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (67369 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 25 tests from 1 test suite ran. (12469 ms total) +78: [==========] 25 tests from 1 test suite ran. (67786 ms total) 78: [ PASSED ] 25 tests. -78/85 Test #78: MdrunCoordinationCouplingTests2Ranks ...... Passed 12.50 sec +78/85 Test #78: MdrunCoordinationCouplingTests2Ranks ...... Passed 67.84 sec test 79 Start 79: MdrunCoordinationConstraintsTests1Rank @@ -91014,7 +91265,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91043,9 +91294,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.6 +79: Time: 0.033 0.033 99.7 79: (ns/day) (hour/ns) -79: Performance: 109.789 0.219 +79: Performance: 44.286 0.542 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91071,7 +91322,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91100,9 +91351,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.2 +79: Time: 0.043 0.043 99.8 79: (ns/day) (hour/ns) -79: Performance: 231.210 0.104 +79: Performance: 33.785 0.710 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91138,7 +91389,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91166,10 +91417,12 @@ 79: 79: Writing final coordinates. 79: +79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.006 99.0 +79: Time: 0.036 0.036 99.8 79: (ns/day) (hour/ns) -79: Performance: 265.257 0.090 +79: Performance: 40.569 0.592 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91206,7 +91459,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91235,9 +91488,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.7 +79: Time: 0.033 0.033 99.7 79: (ns/day) (hour/ns) -79: Performance: 99.683 0.241 +79: Performance: 44.770 0.536 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -91274,7 +91527,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91303,9 +91556,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.6 +79: Time: 0.048 0.048 99.8 79: (ns/day) (hour/ns) -79: Performance: 105.236 0.228 +79: Performance: 30.374 0.790 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -91342,7 +91595,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91371,12 +91624,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.5 +79: Time: 0.028 0.028 99.6 79: (ns/day) (hour/ns) -79: Performance: 120.453 0.199 +79: Performance: 52.344 0.459 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1988 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (10031 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -91403,7 +91656,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91432,9 +91685,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.009 99.2 +79: Time: 0.074 0.074 99.9 79: (ns/day) (hour/ns) -79: Performance: 172.788 0.139 +79: Performance: 19.897 1.206 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91460,7 +91713,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91489,9 +91742,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.1 +79: Time: 0.036 0.037 99.8 79: (ns/day) (hour/ns) -79: Performance: 236.618 0.101 +79: Performance: 40.235 0.596 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91519,7 +91772,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91548,9 +91801,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.7 +79: Time: 0.015 0.015 99.3 79: (ns/day) (hour/ns) -79: Performance: 97.376 0.246 +79: Performance: 95.713 0.251 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91579,7 +91832,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91608,9 +91861,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 98.7 +79: Time: 0.040 0.040 99.8 79: (ns/day) (hour/ns) -79: Performance: 175.271 0.137 +79: Performance: 36.443 0.659 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -91639,7 +91892,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91668,9 +91921,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.4 +79: Time: 0.032 0.032 99.7 79: (ns/day) (hour/ns) -79: Performance: 167.417 0.143 +79: Performance: 45.457 0.528 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -91699,7 +91952,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91728,12 +91981,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 98.6 +79: Time: 0.067 0.067 99.9 79: (ns/day) (hour/ns) -79: Performance: 189.463 0.127 +79: Performance: 21.785 1.102 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1721 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (8253 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -91760,7 +92013,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91789,9 +92042,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.6 +79: Time: 0.114 0.114 99.9 79: (ns/day) (hour/ns) -79: Performance: 104.783 0.229 +79: Performance: 12.837 1.870 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91817,7 +92070,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91846,9 +92099,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.0 +79: Time: 0.199 0.199 100.0 79: (ns/day) (hour/ns) -79: Performance: 235.695 0.102 +79: Performance: 7.363 3.260 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91876,7 +92129,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91905,9 +92158,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.0 +79: Time: 0.587 0.587 100.0 79: (ns/day) (hour/ns) -79: Performance: 130.898 0.183 +79: Performance: 2.500 9.599 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91936,7 +92189,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -91965,9 +92218,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.2 +79: Time: 0.113 0.113 99.9 79: (ns/day) (hour/ns) -79: Performance: 216.123 0.111 +79: Performance: 13.002 1.846 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -91996,7 +92249,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -92025,9 +92278,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.5 +79: Time: 0.064 0.064 99.9 79: (ns/day) (hour/ns) -79: Performance: 132.196 0.182 +79: Performance: 22.779 1.054 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -92056,7 +92309,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -92085,12 +92338,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.4 +79: Time: 0.036 0.036 99.8 79: (ns/day) (hour/ns) -79: Performance: 156.615 0.153 +79: Performance: 40.783 0.588 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1680 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (11467 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -92112,7 +92365,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92142,9 +92395,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 98.2 +79: Time: 0.053 0.054 99.8 79: (ns/day) (hour/ns) -79: Performance: 141.489 0.170 +79: Performance: 27.439 0.875 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92165,7 +92418,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92195,9 +92448,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.035 0.035 99.8 79: (ns/day) (hour/ns) -79: Performance: 211.828 0.113 +79: Performance: 41.639 0.576 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92228,7 +92481,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92258,9 +92511,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 98.3 +79: Time: 0.016 0.016 99.4 79: (ns/day) (hour/ns) -79: Performance: 202.664 0.118 +79: Performance: 89.738 0.267 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92292,7 +92545,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92322,9 +92575,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.3 +79: Time: 0.038 0.038 99.8 79: (ns/day) (hour/ns) -79: Performance: 186.662 0.129 +79: Performance: 39.076 0.614 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -92356,7 +92609,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92386,9 +92639,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.5 +79: Time: 0.030 0.030 99.8 79: (ns/day) (hour/ns) -79: Performance: 137.305 0.175 +79: Performance: 49.633 0.484 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -92420,7 +92673,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92450,12 +92703,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.5 +79: Time: 0.028 0.028 99.7 79: (ns/day) (hour/ns) -79: Performance: 153.700 0.156 +79: Performance: 51.682 0.464 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1718 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (9252 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -92477,7 +92730,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92506,10 +92759,13 @@ 79: 79: Writing final coordinates. 79: +79: NOTE: 58 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.5 +79: Time: 0.076 0.076 99.9 79: (ns/day) (hour/ns) -79: Performance: 120.209 0.200 +79: Performance: 19.345 1.241 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92530,7 +92786,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92560,9 +92816,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.2 +79: Time: 0.036 0.036 99.7 79: (ns/day) (hour/ns) -79: Performance: 217.014 0.111 +79: Performance: 40.352 0.595 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92585,7 +92841,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92615,9 +92871,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 96.2 +79: Time: 0.038 0.038 99.8 79: (ns/day) (hour/ns) -79: Performance: 229.488 0.105 +79: Performance: 38.497 0.623 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92641,7 +92897,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92671,9 +92927,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.5 +79: Time: 0.033 0.033 99.7 79: (ns/day) (hour/ns) -79: Performance: 117.940 0.203 +79: Performance: 44.888 0.535 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -92697,7 +92953,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92727,9 +92983,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.6 +79: Time: 0.040 0.040 99.8 79: (ns/day) (hour/ns) -79: Performance: 104.630 0.229 +79: Performance: 36.947 0.650 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -92753,7 +93009,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92783,12 +93039,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.2 +79: Time: 0.080 0.080 99.9 79: (ns/day) (hour/ns) -79: Performance: 205.182 0.117 +79: Performance: 18.393 1.305 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1664 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (9944 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -92810,7 +93066,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92840,9 +93096,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.4 +79: Time: 0.087 0.087 99.9 79: (ns/day) (hour/ns) -79: Performance: 144.703 0.166 +79: Performance: 16.934 1.417 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92863,7 +93119,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92893,9 +93149,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.1 +79: Time: 0.067 0.067 99.9 79: (ns/day) (hour/ns) -79: Performance: 247.762 0.097 +79: Performance: 22.025 1.090 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92918,7 +93174,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -92948,9 +93204,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.0 +79: Time: 0.095 0.095 99.8 79: (ns/day) (hour/ns) -79: Performance: 285.954 0.084 +79: Performance: 15.401 1.558 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92974,7 +93230,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93004,9 +93260,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.5 +79: Time: 0.097 0.097 99.9 79: (ns/day) (hour/ns) -79: Performance: 117.580 0.204 +79: Performance: 15.165 1.583 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -93030,7 +93286,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93060,9 +93316,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.2 +79: Time: 0.738 0.738 100.0 79: (ns/day) (hour/ns) -79: Performance: 210.568 0.114 +79: Performance: 1.991 12.053 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -93086,7 +93342,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93116,12 +93372,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.2 +79: Time: 0.022 0.023 99.6 79: (ns/day) (hour/ns) -79: Performance: 112.862 0.213 +79: Performance: 65.219 0.368 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1675 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (20191 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -93143,7 +93399,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93173,9 +93429,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.511 0.511 100.0 79: (ns/day) (hour/ns) -79: Performance: 192.717 0.125 +79: Performance: 2.873 8.355 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93196,7 +93452,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93226,9 +93482,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.8 +79: Time: 1.625 1.625 100.0 79: (ns/day) (hour/ns) -79: Performance: 45.870 0.523 +79: Performance: 0.904 26.546 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93259,7 +93515,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93289,9 +93545,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.010 99.5 +79: Time: 0.434 0.434 100.0 79: (ns/day) (hour/ns) -79: Performance: 154.540 0.155 +79: Performance: 3.385 7.089 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93323,7 +93579,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93353,9 +93609,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.6 +79: Time: 0.241 0.241 100.0 79: (ns/day) (hour/ns) -79: Performance: 124.726 0.192 +79: Performance: 6.097 3.937 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -93387,7 +93643,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93417,9 +93673,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.6 +79: Time: 0.048 0.048 99.9 79: (ns/day) (hour/ns) -79: Performance: 142.182 0.169 +79: Performance: 30.643 0.783 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -93451,7 +93707,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93481,12 +93737,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.4 +79: Time: 1.577 1.577 100.0 79: (ns/day) (hour/ns) -79: Performance: 207.861 0.115 +79: Performance: 0.931 25.773 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2016 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (17847 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -93508,7 +93764,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93537,10 +93793,12 @@ 79: 79: Writing final coordinates. 79: +79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.927 0.927 100.0 +79: Time: 2.844 2.844 100.0 79: (ns/day) (hour/ns) -79: Performance: 1.584 15.149 +79: Performance: 0.516 46.475 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93561,7 +93819,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93591,9 +93849,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 1.584 1.584 100.0 79: (ns/day) (hour/ns) -79: Performance: 164.792 0.146 +79: Performance: 0.928 25.876 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93616,7 +93874,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93645,10 +93903,12 @@ 79: 79: Writing final coordinates. 79: +79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.5 +79: Time: 0.776 0.776 100.0 79: (ns/day) (hour/ns) -79: Performance: 149.838 0.160 +79: Performance: 1.894 12.673 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93672,7 +93932,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93702,9 +93962,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 1.098 1.098 100.0 79: (ns/day) (hour/ns) -79: Performance: 107.528 0.223 +79: Performance: 1.337 17.948 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -93728,7 +93988,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93758,9 +94018,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.011 99.6 +79: Time: 1.877 1.877 100.0 79: (ns/day) (hour/ns) -79: Performance: 139.620 0.172 +79: Performance: 0.783 30.670 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -93784,7 +94044,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93814,12 +94074,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.140 0.140 100.0 +79: Time: 1.992 1.992 100.0 79: (ns/day) (hour/ns) -79: Performance: 10.481 2.290 +79: Performance: 0.737 32.555 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2910 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (17807 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -93841,7 +94101,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93871,9 +94131,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 1.490 1.490 100.0 79: (ns/day) (hour/ns) -79: Performance: 107.413 0.223 +79: Performance: 0.986 24.340 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93894,7 +94154,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93924,9 +94184,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 1.467 1.467 100.0 79: (ns/day) (hour/ns) -79: Performance: 105.848 0.227 +79: Performance: 1.001 23.974 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93949,7 +94209,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -93979,9 +94239,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.2 +79: Time: 1.294 1.294 100.0 79: (ns/day) (hour/ns) -79: Performance: 272.943 0.088 +79: Performance: 1.135 21.152 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94005,7 +94265,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -94035,9 +94295,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.7 +79: Time: 2.535 2.535 100.0 79: (ns/day) (hour/ns) -79: Performance: 111.676 0.215 +79: Performance: 0.580 41.415 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -94061,7 +94321,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -94091,9 +94351,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 2.223 2.223 100.0 79: (ns/day) (hour/ns) -79: Performance: 187.989 0.128 +79: Performance: 0.661 36.318 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -94117,7 +94377,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -94147,12 +94407,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 1.737 1.737 100.0 79: (ns/day) (hour/ns) -79: Performance: 185.337 0.129 +79: Performance: 0.846 28.377 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1687 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (19515 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -94179,7 +94439,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94208,9 +94468,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.7 +79: Time: 0.674 0.674 100.0 79: (ns/day) (hour/ns) -79: Performance: 137.085 0.175 +79: Performance: 2.180 11.010 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94236,7 +94496,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94265,9 +94525,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.7 +79: Time: 2.566 2.566 100.0 79: (ns/day) (hour/ns) -79: Performance: 150.460 0.160 +79: Performance: 0.572 41.934 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94303,7 +94563,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94331,10 +94591,12 @@ 79: 79: Writing final coordinates. 79: +79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 1.727 1.727 100.0 79: (ns/day) (hour/ns) -79: Performance: 168.700 0.142 +79: Performance: 0.851 28.212 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94371,7 +94633,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94400,9 +94662,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.067 0.067 100.0 +79: Time: 2.707 2.707 100.0 79: (ns/day) (hour/ns) -79: Performance: 21.838 1.099 +79: Performance: 0.543 44.235 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -94439,7 +94701,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94468,9 +94730,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.096 0.096 100.0 +79: Time: 0.051 0.051 99.9 79: (ns/day) (hour/ns) -79: Performance: 15.282 1.570 +79: Performance: 28.538 0.841 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -94507,7 +94769,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94536,12 +94798,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.116 0.116 100.0 +79: Time: 0.332 0.332 100.0 79: (ns/day) (hour/ns) -79: Performance: 12.688 1.891 +79: Performance: 4.419 5.431 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1982 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (15347 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -94568,7 +94830,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94597,9 +94859,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.898 0.898 100.0 79: (ns/day) (hour/ns) -79: Performance: 90.379 0.266 +79: Performance: 1.635 14.675 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94625,7 +94887,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94654,9 +94916,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.051 0.051 99.9 79: (ns/day) (hour/ns) -79: Performance: 108.991 0.220 +79: Performance: 28.754 0.835 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94684,7 +94946,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94713,9 +94975,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.7 +79: Time: 0.030 0.030 99.6 79: (ns/day) (hour/ns) -79: Performance: 112.133 0.214 +79: Performance: 49.385 0.486 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94744,7 +95006,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94773,9 +95035,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.046 0.046 99.9 79: (ns/day) (hour/ns) -79: Performance: 116.165 0.207 +79: Performance: 31.628 0.759 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -94804,7 +95066,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94833,9 +95095,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.043 0.044 99.9 79: (ns/day) (hour/ns) -79: Performance: 97.828 0.245 +79: Performance: 33.724 0.712 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -94864,7 +95126,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -94893,12 +95155,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.027 0.027 99.7 79: (ns/day) (hour/ns) -79: Performance: 81.111 0.296 +79: Performance: 54.991 0.436 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2018 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (5350 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -94920,7 +95182,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -94950,9 +95212,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.7 +79: Time: 0.034 0.034 99.8 79: (ns/day) (hour/ns) -79: Performance: 114.492 0.210 +79: Performance: 42.619 0.563 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94973,7 +95235,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95003,9 +95265,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.5 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 177.703 0.135 +79: Performance: 73.583 0.326 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95036,7 +95298,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95066,9 +95328,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 98.8 +79: Time: 0.427 0.428 100.0 79: (ns/day) (hour/ns) -79: Performance: 167.467 0.143 +79: Performance: 3.436 6.986 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95100,7 +95362,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95130,9 +95392,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.7 +79: Time: 0.037 0.037 99.8 79: (ns/day) (hour/ns) -79: Performance: 126.452 0.190 +79: Performance: 39.755 0.604 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -95164,7 +95426,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95194,9 +95456,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.7 +79: Time: 0.040 0.040 99.8 79: (ns/day) (hour/ns) -79: Performance: 128.805 0.186 +79: Performance: 36.951 0.650 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -95228,7 +95490,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95258,12 +95520,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 0.050 0.050 99.9 79: (ns/day) (hour/ns) -79: Performance: 107.094 0.224 +79: Performance: 29.412 0.816 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1659 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3883 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -95285,7 +95547,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95315,9 +95577,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.8 +79: Time: 0.098 0.098 99.9 79: (ns/day) (hour/ns) -79: Performance: 72.420 0.331 +79: Performance: 14.996 1.600 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95338,7 +95600,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95368,9 +95630,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.7 +79: Time: 0.255 0.255 100.0 79: (ns/day) (hour/ns) -79: Performance: 98.141 0.245 +79: Performance: 5.755 4.170 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95393,7 +95655,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95423,9 +95685,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 0.908 0.909 100.0 79: (ns/day) (hour/ns) -79: Performance: 106.395 0.226 +79: Performance: 1.617 14.845 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95449,7 +95711,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95479,9 +95741,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 0.048 0.048 99.8 79: (ns/day) (hour/ns) -79: Performance: 101.668 0.236 +79: Performance: 30.630 0.784 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -95505,7 +95767,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95534,10 +95796,13 @@ 79: 79: Writing final coordinates. 79: +79: NOTE: 13 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.6 +79: Time: 0.062 0.062 99.9 79: (ns/day) (hour/ns) -79: Performance: 116.137 0.207 +79: Performance: 23.612 1.016 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -95561,7 +95826,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 79: @@ -95591,18 +95856,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 0.066 0.066 99.9 79: (ns/day) (hour/ns) -79: Performance: 102.252 0.235 +79: Performance: 22.298 1.076 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2150 ms) -79: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (24877 ms total) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (8163 ms) +79: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (157065 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 13 tests from 1 test suite ran. (24934 ms total) +79: [==========] 13 tests from 1 test suite ran. (157374 ms total) 79: [ PASSED ] 13 tests. -79/85 Test #79: MdrunCoordinationConstraintsTests1Rank .... Passed 24.97 sec +79/85 Test #79: MdrunCoordinationConstraintsTests1Rank .... Passed 157.47 sec test 80 Start 80: MdrunCoordinationConstraintsTests2Ranks @@ -95638,7 +95903,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -95672,18 +95937,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Average load imbalance: 3.2%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 60 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.7 +80: Time: 0.117 0.066 176.1 80: (ns/day) (hour/ns) -80: Performance: 137.926 0.174 +80: Performance: 22.131 1.084 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95709,7 +95974,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -95742,19 +96007,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 6.0%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.8%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 39 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.1 +80: Time: 0.054 0.039 137.8 80: (ns/day) (hour/ns) -80: Performance: 213.661 0.112 +80: Performance: 37.773 0.635 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95790,7 +96055,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -95823,19 +96088,18 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB got disabled because it was unsuitable to use. -80: Average load imbalance: 4.6%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.0%. +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 37%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.011 198.3 +80: Time: 1.684 0.842 199.9 80: (ns/day) (hour/ns) -80: Performance: 127.994 0.188 +80: Performance: 1.744 13.765 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95872,7 +96136,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -95906,18 +96170,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.4%. +80: Average load imbalance: 0.5%. 80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 198.9 +80: Time: 0.272 0.136 199.8 80: (ns/day) (hour/ns) -80: Performance: 123.615 0.194 +80: Performance: 10.786 2.225 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -95954,7 +96218,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -95988,18 +96252,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.2%. -80: The balanceable part of the MD step is 30%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 4.4%. +80: The balanceable part of the MD step is 33%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 198.2 +80: Time: 0.051 0.026 198.5 80: (ns/day) (hour/ns) -80: Performance: 149.793 0.160 +80: Performance: 57.225 0.419 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -96036,7 +96300,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96070,21 +96334,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.5%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.8%. +80: Average load imbalance: 0.7%. +80: The balanceable part of the MD step is 37%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.008 198.5 +80: Time: 0.062 0.036 171.5 80: (ns/day) (hour/ns) -80: Performance: 173.756 0.138 +80: Performance: 40.825 0.588 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2664 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (7592 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -96111,7 +96375,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96145,18 +96409,17 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 27%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 3.7%. +80: The balanceable part of the MD step is 9%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 55 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.017 199.1 +80: Time: 0.085 0.043 199.4 80: (ns/day) (hour/ns) -80: Performance: 83.990 0.286 +80: Performance: 34.437 0.697 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96182,7 +96445,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96216,18 +96479,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 31%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 3.9%. +80: The balanceable part of the MD step is 15%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: -80: NOTE: 59 % of the run time was spent communicating energies, +80: NOTE: 40 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.5 +80: Time: 0.056 0.028 199.3 80: (ns/day) (hour/ns) -80: Performance: 137.311 0.175 +80: Performance: 52.094 0.461 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96255,7 +96518,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96289,18 +96552,17 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 0.7%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 44 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 191.9 +80: Time: 0.044 0.022 198.8 80: (ns/day) (hour/ns) -80: Performance: 191.311 0.125 +80: Performance: 65.992 0.364 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96329,7 +96591,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96362,19 +96624,18 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.3%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 4.3%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.0%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.5 +80: Time: 0.078 0.039 199.2 80: (ns/day) (hour/ns) -80: Performance: 161.602 0.149 +80: Performance: 37.620 0.638 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -96403,7 +96664,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96437,18 +96698,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 2.3%. +80: The balanceable part of the MD step is 6%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.012 198.9 +80: Time: 0.083 0.041 199.5 80: (ns/day) (hour/ns) -80: Performance: 118.463 0.203 +80: Performance: 35.450 0.677 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -96477,7 +96738,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96511,21 +96772,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 4.2%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 198.7 +80: Time: 0.164 0.082 199.6 80: (ns/day) (hour/ns) -80: Performance: 113.976 0.211 +80: Performance: 17.928 1.339 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2019 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4455 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -96552,7 +96813,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96586,18 +96847,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.6%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Average load imbalance: 0.9%. +80: The balanceable part of the MD step is 36%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 58 % of the run time was spent communicating energies, +80: NOTE: 39 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.5 +80: Time: 0.046 0.027 171.2 80: (ns/day) (hour/ns) -80: Performance: 138.353 0.173 +80: Performance: 54.734 0.438 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96623,7 +96884,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96656,19 +96917,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 6.1%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.0%. 80: 80: -80: NOTE: 43 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.9 +80: Time: 0.114 0.057 199.5 80: (ns/day) (hour/ns) -80: Performance: 209.313 0.115 +80: Performance: 25.683 0.934 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96696,7 +96957,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96729,19 +96990,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 9.6%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.2%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 196.3 +80: Time: 0.038 0.019 198.5 80: (ns/day) (hour/ns) -80: Performance: 157.256 0.153 +80: Performance: 76.557 0.313 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96770,7 +97031,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96803,19 +97064,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. -80: +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 5.5%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.4%. 80: -80: NOTE: 46 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 197.3 +80: Time: 0.518 0.259 199.9 80: (ns/day) (hour/ns) -80: Performance: 125.283 0.192 +80: Performance: 5.665 4.236 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: @@ -96844,7 +97102,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96878,18 +97136,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.1%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 2.3%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.013 198.4 +80: Time: 0.056 0.028 199.1 80: (ns/day) (hour/ns) -80: Performance: 109.704 0.219 +80: Performance: 52.386 0.458 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: @@ -96918,7 +97176,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -96952,21 +97210,20 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.0%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 1.2%. +80: The balanceable part of the MD step is 40%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: -80: NOTE: 74 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.027 124.5 +80: Time: 0.069 0.035 199.4 80: (ns/day) (hour/ns) -80: Performance: 55.230 0.435 +80: Performance: 42.219 0.568 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1968 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4058 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -96988,7 +97245,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97021,9 +97278,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 198.8 +80: Time: 0.068 0.034 199.1 80: (ns/day) (hour/ns) -80: Performance: 121.551 0.197 +80: Performance: 43.190 0.556 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97044,7 +97301,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97077,9 +97334,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.016 198.6 +80: Time: 1.189 0.595 200.0 80: (ns/day) (hour/ns) -80: Performance: 94.462 0.254 +80: Performance: 2.470 9.715 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97110,7 +97367,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97143,9 +97400,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 196.7 +80: Time: 0.028 0.014 198.0 80: (ns/day) (hour/ns) -80: Performance: 178.150 0.135 +80: Performance: 102.118 0.235 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97177,7 +97434,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97210,9 +97467,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 198.9 +80: Time: 0.048 0.024 198.9 80: (ns/day) (hour/ns) -80: Performance: 102.808 0.233 +80: Performance: 61.071 0.393 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -97244,7 +97501,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97277,9 +97534,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.008 197.9 +80: Time: 0.064 0.032 198.9 80: (ns/day) (hour/ns) -80: Performance: 175.944 0.136 +80: Performance: 45.961 0.522 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -97311,7 +97568,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97344,12 +97601,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.7 +80: Time: 0.063 0.032 199.3 80: (ns/day) (hour/ns) -80: Performance: 137.601 0.174 +80: Performance: 46.507 0.516 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2091 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (4004 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -97371,7 +97628,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97404,9 +97661,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.4 +80: Time: 0.106 0.053 199.5 80: (ns/day) (hour/ns) -80: Performance: 164.601 0.146 +80: Performance: 27.704 0.866 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97427,7 +97684,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97460,9 +97717,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 197.9 +80: Time: 0.045 0.023 198.8 80: (ns/day) (hour/ns) -80: Performance: 192.968 0.124 +80: Performance: 64.819 0.370 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97485,7 +97742,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97518,9 +97775,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.026 124.6 +80: Time: 0.048 0.024 198.4 80: (ns/day) (hour/ns) -80: Performance: 55.522 0.432 +80: Performance: 60.792 0.395 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97544,7 +97801,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97577,9 +97834,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 196.8 +80: Time: 0.093 0.047 199.3 80: (ns/day) (hour/ns) -80: Performance: 189.207 0.127 +80: Performance: 31.529 0.761 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -97603,7 +97860,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97636,9 +97893,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.010 198.3 +80: Time: 0.073 0.037 199.1 80: (ns/day) (hour/ns) -80: Performance: 141.802 0.169 +80: Performance: 39.985 0.600 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -97662,7 +97919,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97695,12 +97952,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 198.8 +80: Time: 0.143 0.072 199.7 80: (ns/day) (hour/ns) -80: Performance: 102.829 0.233 +80: Performance: 20.445 1.174 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2152 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4529 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -97722,7 +97979,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97755,9 +98012,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.010 198.4 +80: Time: 0.149 0.075 199.6 80: (ns/day) (hour/ns) -80: Performance: 145.558 0.165 +80: Performance: 19.639 1.222 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97778,7 +98035,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97811,9 +98068,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 198.8 +80: Time: 0.099 0.050 199.3 80: (ns/day) (hour/ns) -80: Performance: 111.693 0.215 +80: Performance: 29.630 0.810 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97836,7 +98093,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97869,9 +98126,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 194.3 +80: Time: 0.042 0.021 198.1 80: (ns/day) (hour/ns) -80: Performance: 153.037 0.157 +80: Performance: 69.367 0.346 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97895,7 +98152,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97927,10 +98184,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 5 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 198.7 +80: Time: 0.207 0.104 199.6 80: (ns/day) (hour/ns) -80: Performance: 106.819 0.225 +80: Performance: 14.156 1.695 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: @@ -97954,7 +98214,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -97987,9 +98247,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 198.9 +80: Time: 0.076 0.038 199.2 80: (ns/day) (hour/ns) -80: Performance: 104.918 0.229 +80: Performance: 38.545 0.623 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: @@ -98013,7 +98273,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98046,12 +98306,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.125 0.062 199.7 +80: Time: 0.293 0.147 199.8 80: (ns/day) (hour/ns) -80: Performance: 23.520 1.020 +80: Performance: 10.019 2.395 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2028 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (5225 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -98073,7 +98333,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98106,9 +98366,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 198.6 +80: Time: 0.109 0.062 174.7 80: (ns/day) (hour/ns) -80: Performance: 132.470 0.181 +80: Performance: 23.638 1.015 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98129,7 +98389,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98162,9 +98422,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.009 198.6 +80: Time: 0.057 0.029 199.2 80: (ns/day) (hour/ns) -80: Performance: 156.034 0.154 +80: Performance: 51.152 0.469 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98195,7 +98455,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98228,9 +98488,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.009 198.5 +80: Time: 0.085 0.043 199.1 80: (ns/day) (hour/ns) -80: Performance: 156.008 0.154 +80: Performance: 34.432 0.697 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98262,7 +98522,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98295,9 +98555,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 199.0 +80: Time: 0.082 0.041 199.5 80: (ns/day) (hour/ns) -80: Performance: 120.269 0.200 +80: Performance: 35.880 0.669 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: @@ -98329,7 +98589,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98362,9 +98622,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 197.4 +80: Time: 0.110 0.055 199.5 80: (ns/day) (hour/ns) -80: Performance: 191.596 0.125 +80: Performance: 26.664 0.900 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: @@ -98396,7 +98656,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98428,17 +98688,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 67 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.5 +80: Time: 0.354 0.178 199.4 80: (ns/day) (hour/ns) -80: Performance: 61.532 0.390 +80: Performance: 8.272 2.901 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2151 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (7691 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -98460,7 +98716,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98493,9 +98749,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 198.9 +80: Time: 0.206 0.103 199.8 80: (ns/day) (hour/ns) -80: Performance: 103.144 0.233 +80: Performance: 14.246 1.685 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98516,7 +98772,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98549,9 +98805,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.008 148.8 +80: Time: 0.087 0.044 199.4 80: (ns/day) (hour/ns) -80: Performance: 177.309 0.135 +80: Performance: 33.660 0.713 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98574,7 +98830,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98607,9 +98863,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.010 198.2 +80: Time: 0.073 0.037 199.1 80: (ns/day) (hour/ns) -80: Performance: 144.234 0.166 +80: Performance: 40.211 0.597 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98633,7 +98889,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98665,10 +98921,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 25 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 198.7 +80: Time: 2.625 1.313 200.0 80: (ns/day) (hour/ns) -80: Performance: 116.854 0.205 +80: Performance: 1.119 21.448 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -98692,7 +98951,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98725,9 +98984,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 196.3 +80: Time: 0.122 0.061 199.3 80: (ns/day) (hour/ns) -80: Performance: 161.836 0.148 +80: Performance: 24.076 0.997 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -98751,7 +99010,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98784,12 +99043,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 198.8 +80: Time: 0.060 0.030 199.2 80: (ns/day) (hour/ns) -80: Performance: 125.801 0.191 +80: Performance: 48.458 0.495 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2223 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (9936 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -98811,7 +99070,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98844,9 +99103,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.2 +80: Time: 0.133 0.067 199.3 80: (ns/day) (hour/ns) -80: Performance: 85.747 0.280 +80: Performance: 21.936 1.094 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98867,7 +99126,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98900,9 +99159,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.010 196.4 +80: Time: 0.529 0.264 199.9 80: (ns/day) (hour/ns) -80: Performance: 140.099 0.171 +80: Performance: 5.555 4.320 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98925,7 +99184,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -98958,9 +99217,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.013 199.0 +80: Time: 0.078 0.039 199.3 80: (ns/day) (hour/ns) -80: Performance: 109.027 0.220 +80: Performance: 37.525 0.640 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98984,7 +99243,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -99017,9 +99276,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 198.8 +80: Time: 0.127 0.064 199.5 80: (ns/day) (hour/ns) -80: Performance: 121.944 0.197 +80: Performance: 23.012 1.043 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -99043,7 +99302,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -99076,9 +99335,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 198.9 +80: Time: 1.660 0.830 200.0 80: (ns/day) (hour/ns) -80: Performance: 107.250 0.224 +80: Performance: 1.770 13.562 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -99102,7 +99361,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -99134,13 +99393,16 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 8 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.022 199.4 +80: Time: 0.245 0.123 199.6 80: (ns/day) (hour/ns) -80: Performance: 65.322 0.367 +80: Performance: 11.979 2.003 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1823 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (7547 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -99167,7 +99429,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99201,15 +99463,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 60%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 4.3%. +80: The balanceable part of the MD step is 9%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: 80: +80: NOTE: 9 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.1 +80: Time: 0.168 0.084 199.4 80: (ns/day) (hour/ns) -80: Performance: 136.357 0.176 +80: Performance: 17.480 1.373 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99235,7 +99500,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99269,15 +99534,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 58%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 0.9%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 198.8 +80: Time: 0.128 0.064 199.2 80: (ns/day) (hour/ns) -80: Performance: 82.774 0.290 +80: Performance: 22.844 1.051 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99313,7 +99578,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99347,15 +99612,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 3.7%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.032 0.016 198.2 +80: Time: 0.071 0.036 198.7 80: (ns/day) (hour/ns) -80: Performance: 91.775 0.262 +80: Performance: 41.374 0.580 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99392,7 +99657,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99426,15 +99691,17 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 2.3%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: 80: +80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.038 0.019 198.6 +80: Time: 2.873 1.437 200.0 80: (ns/day) (hour/ns) -80: Performance: 76.820 0.312 +80: Performance: 1.022 23.479 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -99471,7 +99738,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99505,15 +99772,22 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.9%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 38%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: +80: NOTE: 12 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 17 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 197.5 +80: Time: 3.016 1.544 195.4 80: (ns/day) (hour/ns) -80: Performance: 105.124 0.228 +80: Performance: 0.952 25.223 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -99550,7 +99824,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99584,18 +99858,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.145 0.078 185.0 +80: Time: 0.263 0.132 199.6 80: (ns/day) (hour/ns) -80: Performance: 18.793 1.277 +80: Performance: 11.132 2.156 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2701 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (10743 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -99622,7 +99896,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99656,15 +99930,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. -80: The balanceable part of the MD step is 61%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 57%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.128 0.064 199.6 +80: Time: 0.120 0.060 199.4 80: (ns/day) (hour/ns) -80: Performance: 22.876 1.049 +80: Performance: 24.495 0.980 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99690,7 +99964,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99723,16 +99997,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB got disabled because it was unsuitable to use. -80: Average load imbalance: 4.9%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.6%. +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.2%. +80: The balanceable part of the MD step is 58%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.064 0.033 197.1 +80: Time: 0.117 0.059 199.0 80: (ns/day) (hour/ns) -80: Performance: 44.920 0.534 +80: Performance: 25.080 0.957 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99760,7 +100034,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99793,16 +100067,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 7.4%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 4.2%. 80: 80: +80: NOTE: 13 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.092 0.046 199.1 +80: Time: 0.127 0.064 199.2 80: (ns/day) (hour/ns) -80: Performance: 31.621 0.759 +80: Performance: 23.054 1.041 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99831,7 +100108,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99865,15 +100142,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 0.3%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 195.6 +80: Time: 0.151 0.076 199.2 80: (ns/day) (hour/ns) -80: Performance: 101.600 0.236 +80: Performance: 19.403 1.237 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -99902,7 +100179,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -99936,15 +100213,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: Average load imbalance: 2.1%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.033 128.2 +80: Time: 0.420 0.211 199.6 80: (ns/day) (hour/ns) -80: Performance: 44.697 0.537 +80: Performance: 6.976 3.440 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -99973,7 +100250,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -100007,18 +100284,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.2%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.034 93.5 +80: Time: 0.113 0.057 198.9 80: (ns/day) (hour/ns) -80: Performance: 43.728 0.549 +80: Performance: 25.782 0.931 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2200 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (6892 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -100040,7 +100317,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100073,9 +100350,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.017 198.5 +80: Time: 0.133 0.067 199.1 80: (ns/day) (hour/ns) -80: Performance: 88.015 0.273 +80: Performance: 22.034 1.089 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100096,7 +100373,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100129,9 +100406,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.024 117.9 +80: Time: 0.087 0.044 198.7 80: (ns/day) (hour/ns) -80: Performance: 61.096 0.393 +80: Performance: 33.650 0.713 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100162,7 +100439,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100195,9 +100472,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.011 191.0 +80: Time: 0.115 0.058 199.0 80: (ns/day) (hour/ns) -80: Performance: 136.873 0.175 +80: Performance: 25.370 0.946 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100229,7 +100506,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100262,9 +100539,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.054 0.027 198.1 +80: Time: 0.083 0.042 198.9 80: (ns/day) (hour/ns) -80: Performance: 54.081 0.444 +80: Performance: 35.322 0.679 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -100296,7 +100573,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100329,9 +100606,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 198.5 +80: Time: 0.158 0.079 199.0 80: (ns/day) (hour/ns) -80: Performance: 48.853 0.491 +80: Performance: 18.478 1.299 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -100363,7 +100640,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100395,13 +100672,16 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 25 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.016 196.5 +80: Time: 4.452 2.262 196.9 80: (ns/day) (hour/ns) -80: Performance: 92.339 0.260 +80: Performance: 0.649 36.953 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2670 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (9582 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -100423,7 +100703,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100456,9 +100736,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.023 118.7 +80: Time: 1.128 0.564 199.9 80: (ns/day) (hour/ns) -80: Performance: 63.911 0.376 +80: Performance: 2.603 9.221 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100479,7 +100759,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100512,9 +100792,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 198.7 +80: Time: 2.438 1.304 186.9 80: (ns/day) (hour/ns) -80: Performance: 63.864 0.376 +80: Performance: 1.126 21.314 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100537,7 +100817,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100570,9 +100850,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 197.4 +80: Time: 0.791 0.396 199.8 80: (ns/day) (hour/ns) -80: Performance: 96.386 0.249 +80: Performance: 3.709 6.471 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100596,7 +100876,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100629,9 +100909,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.016 198.1 +80: Time: 0.140 0.070 198.5 80: (ns/day) (hour/ns) -80: Performance: 93.424 0.257 +80: Performance: 20.846 1.151 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: @@ -100655,7 +100935,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100688,9 +100968,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.019 196.7 +80: Time: 0.112 0.056 199.0 80: (ns/day) (hour/ns) -80: Performance: 78.589 0.305 +80: Performance: 26.113 0.919 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: @@ -100714,7 +100994,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 80: @@ -100746,19 +101026,22 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 100 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.024 117.1 +80: Time: 3.481 1.741 200.0 80: (ns/day) (hour/ns) -80: Performance: 60.134 0.399 +80: Performance: 0.844 28.443 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3356 ms) -80: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (30054 ms total) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (12192 ms) +80: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (94453 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 13 tests from 1 test suite ran. (30116 ms total) +80: [==========] 13 tests from 1 test suite ran. (94666 ms total) 80: [ PASSED ] 13 tests. -80/85 Test #80: MdrunCoordinationConstraintsTests2Ranks ... Passed 30.15 sec +80/85 Test #80: MdrunCoordinationConstraintsTests2Ranks ... Passed 94.73 sec test 81 Start 81: MdrunFEPTests @@ -100799,7 +101082,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -100813,7 +101096,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to 1199036959 +81: Setting the LD random seed to 1576466607 81: 81: Generated 153 of the 153 non-bonded parameter combinations 81: @@ -100851,17 +101134,13 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 21 % of the run time was spent in domain decomposition, -81: 0 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.337 0.169 199.9 +81: Time: 21.256 10.628 200.0 81: (ns/day) (hour/ns) -81: Performance: 10.766 2.229 +81: Performance: 0.171 140.584 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (797 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (11712 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -100893,7 +101172,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -100907,7 +101186,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -168600725 +81: Setting the LD random seed to -1073818627 81: 81: Generated 153 of the 153 non-bonded parameter combinations 81: @@ -100946,11 +101225,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.224 0.112 199.8 +81: Time: 1.887 0.944 200.0 81: (ns/day) (hour/ns) -81: Performance: 16.214 1.480 +81: Performance: 1.923 12.482 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (354 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (1381 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -100990,7 +101269,7 @@ 81: There were 4 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -101004,7 +101283,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -542331273 +81: Setting the LD random seed to -873466003 81: 81: Generated 153 of the 153 non-bonded parameter combinations 81: @@ -101043,11 +101322,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.303 0.152 199.9 +81: Time: 0.411 0.206 199.7 81: (ns/day) (hour/ns) -81: Performance: 11.969 2.005 +81: Performance: 8.814 2.723 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (443 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (572 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -101086,7 +101365,7 @@ 81: neutralize your system with counter ions, possibly in combination with a 81: physiological salt concentration. 81: -81: Setting the LD random seed to -814030339 +81: Setting the LD random seed to -16779013 81: 81: Generated 171 of the 171 non-bonded parameter combinations 81: @@ -101131,7 +101410,7 @@ 81: There were 5 NOTEs 81: 81: There were 2 WARNINGs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 50, rlist from 1.004 to 1.1 81: @@ -101170,11 +101449,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.543 0.272 199.9 +81: Time: 0.425 0.213 199.8 81: (ns/day) (hour/ns) -81: Performance: 6.678 3.594 +81: Performance: 8.528 2.814 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (747 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (692 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -101214,7 +101493,7 @@ 81: There were 4 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 50, rlist from 1.004 to 1.101 81: @@ -101228,7 +101507,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -1621098881 +81: Setting the LD random seed to -543761 81: 81: Generated 190 of the 190 non-bonded parameter combinations 81: @@ -101276,11 +101555,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.183 0.092 199.8 +81: Time: 0.553 0.277 199.9 81: (ns/day) (hour/ns) -81: Performance: 19.791 1.213 +81: Performance: 6.561 3.658 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (145 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (399 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -101317,7 +101596,7 @@ 81: There were 4 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -101331,7 +101610,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 100 steps, 0.1 ps. -81: Setting the LD random seed to -487064745 +81: Setting the LD random seed to 1306512495 81: 81: Generated 153 of the 153 non-bonded parameter combinations 81: @@ -101369,12 +101648,14 @@ 81: 81: Writing final coordinates. 81: +81: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.872 0.436 200.0 +81: Time: 2.181 1.091 200.0 81: (ns/day) (hour/ns) -81: Performance: 20.005 1.200 +81: Performance: 8.000 3.000 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (674 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (1790 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -101441,7 +101722,7 @@ 81: There were 2 NOTEs 81: 81: There were 11 WARNINGs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -101455,7 +101736,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -151063602 +81: Setting the LD random seed to -818718817 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -101492,11 +101773,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.268 0.134 199.9 +81: Time: 0.580 0.290 199.9 81: (ns/day) (hour/ns) -81: Performance: 13.530 1.774 +81: Performance: 6.255 3.837 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (302 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (546 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -101569,7 +101850,7 @@ 81: There were 3 NOTEs 81: 81: There were 11 WARNINGs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -101583,7 +101864,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -134225237 +81: Setting the LD random seed to -168127489 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -101620,11 +101901,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.287 0.144 199.9 +81: Time: 0.461 0.231 199.9 81: (ns/day) (hour/ns) -81: Performance: 12.627 1.901 +81: Performance: 7.860 3.054 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (282 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (578 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -101651,7 +101932,7 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -101665,7 +101946,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -33688642 +81: Setting the LD random seed to 1994387318 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -101701,16 +101982,12 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 0 % of the run time was spent in domain decomposition, -81: 11 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.100 0.050 199.7 +81: Time: 0.207 0.104 199.7 81: (ns/day) (hour/ns) -81: Performance: 36.220 0.663 +81: Performance: 17.492 1.372 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (189 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (564 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -101731,7 +102008,7 @@ 81: There was 1 NOTE 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -101749,11 +102026,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.068 0.034 199.5 +81: Time: 0.070 0.035 199.2 81: (ns/day) (hour/ns) -81: Performance: 53.396 0.449 +81: Performance: 51.539 0.466 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -542114817 +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -58851489 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -101786,7 +102063,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 0.88 81: 81: This run will generate roughly 0 Mb of data -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (160 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (316 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -101821,7 +102098,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -101835,7 +102112,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -29491223 +81: Setting the LD random seed to 2141899510 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -101872,11 +102149,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.139 0.070 199.9 +81: Time: 0.322 0.161 199.7 81: (ns/day) (hour/ns) -81: Performance: 26.087 0.920 +81: Performance: 11.251 2.133 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (200 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (424 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -101911,7 +102188,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -101925,7 +102202,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to 536799117 +81: Setting the LD random seed to -738265405 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -101962,17 +102239,17 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.106 0.053 199.8 +81: Time: 0.291 0.146 199.7 81: (ns/day) (hour/ns) -81: Performance: 34.332 0.699 +81: Performance: 12.445 1.928 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (178 ms) -81: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (4477 ms total) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (396 ms) +81: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (19374 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 12 tests from 1 test suite ran. (4547 ms total) +81: [==========] 12 tests from 1 test suite ran. (19561 ms total) 81: [ PASSED ] 12 tests. -81/85 Test #81: MdrunFEPTests ............................. Passed 4.58 sec +81/85 Test #81: MdrunFEPTests ............................. Passed 19.59 sec test 82 Start 82: MdrunPullTests @@ -101998,7 +102275,7 @@ 82: 2 3 5 0.575 nm 0.600 nm 82: 82: There was 1 NOTE -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -102029,15 +102306,12 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 13 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.096 0.048 199.7 +82: Time: 0.270 0.135 199.7 82: (ns/day) (hour/ns) -82: Performance: 37.562 0.639 +82: Performance: 13.414 1.789 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (683 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (1916 ms) 82: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 82: Generating 1-4 interactions: fudge = 0.5 82: Pull group 1 'r_1' has 3 atoms @@ -102054,7 +102328,7 @@ 82: 2 3 5 0.301 nm 0.400 nm 82: 82: There was 1 NOTE -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -102085,15 +102359,14 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 16 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) +82: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.117 0.059 199.8 +82: Time: 0.255 0.128 199.8 82: (ns/day) (hour/ns) -82: Performance: 30.891 0.777 +82: Performance: 14.218 1.688 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (532 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (1364 ms) 82: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 82: Generating 1-4 interactions: fudge = 0.5 82: Pull group 1 'r_1' has 3 atoms @@ -102113,7 +102386,7 @@ 82: 3 3 8 0.331 nm 0.400 nm 82: 82: There was 1 NOTE -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -102145,11 +102418,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.087 0.043 199.7 +82: Time: 0.300 0.150 199.8 82: (ns/day) (hour/ns) -82: Performance: 41.757 0.575 +82: Performance: 12.083 1.986 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (364 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (891 ms) 82: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 82: Generating 1-4 interactions: fudge = 0.5 82: Pull group 1 'r_1' has 3 atoms @@ -102168,7 +102441,7 @@ 82: 2 3 5 0.050 nm 0.000 nm 82: 82: There was 1 NOTE -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -102200,17 +102473,17 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.092 0.046 199.7 +82: Time: 1.161 0.580 200.0 82: (ns/day) (hour/ns) -82: Performance: 39.175 0.613 +82: Performance: 3.126 7.677 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (344 ms) -82: [----------] 4 tests from PullTest/PullIntegrationTest (1924 ms total) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (1294 ms) +82: [----------] 4 tests from PullTest/PullIntegrationTest (5468 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 4 tests from 1 test suite ran. (1997 ms total) +82: [==========] 4 tests from 1 test suite ran. (5665 ms total) 82: [ PASSED ] 4 tests. -82/85 Test #82: MdrunPullTests ............................ Passed 2.04 sec +82/85 Test #82: MdrunPullTests ............................ Passed 5.73 sec test 83 Start 83: MdrunRotationTests @@ -102241,7 +102514,7 @@ 83: trr version: GMX_trn_file (single precision) 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102254,7 +102527,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -1753514265 +83: Setting the LD random seed to 1006623231 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102270,14 +102543,16 @@ 83: 83: Writing final coordinates. 83: +83: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.044 0.022 199.5 +83: Time: 0.126 0.063 199.6 83: (ns/day) (hour/ns) -83: Performance: 203.452 0.118 +83: Performance: 71.420 0.336 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (35 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (115 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 83: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102298,7 +102573,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102311,7 +102586,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to 2129919421 +83: Setting the LD random seed to -12066897 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102328,13 +102603,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.045 0.022 199.6 +83: Time: 0.144 0.072 199.6 83: (ns/day) (hour/ns) -83: Performance: 199.940 0.120 +83: Performance: 62.218 0.386 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (32 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (112 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 83: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102355,7 +102630,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102368,7 +102643,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to 1492891375 +83: Setting the LD random seed to 2071985918 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102385,13 +102660,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.020 0.010 199.0 +83: Time: 0.217 0.109 199.8 83: (ns/day) (hour/ns) -83: Performance: 450.333 0.053 +83: Performance: 41.360 0.580 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (26 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (157 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 83: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102412,7 +102687,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102425,7 +102700,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to 2069576411 +83: Setting the LD random seed to -672170817 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102441,14 +102716,16 @@ 83: 83: Writing final coordinates. 83: +83: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.026 0.013 199.2 +83: Time: 0.100 0.050 199.6 83: (ns/day) (hour/ns) -83: Performance: 346.661 0.069 +83: Performance: 89.641 0.268 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (24 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (75 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 83: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102469,7 +102746,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102482,7 +102759,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -1480362057 +83: Setting the LD random seed to -406864161 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102498,14 +102775,17 @@ 83: 83: Writing final coordinates. 83: +83: NOTE: 13 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.071 0.036 199.7 +83: Time: 0.192 0.096 199.7 83: (ns/day) (hour/ns) -83: Performance: 126.319 0.190 +83: Performance: 46.617 0.515 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (46 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (131 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 83: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102526,7 +102806,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102539,7 +102819,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to 1967095007 +83: Setting the LD random seed to -404521297 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102556,13 +102836,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.036 0.018 199.4 +83: Time: 0.105 0.052 199.5 83: (ns/day) (hour/ns) -83: Performance: 246.777 0.097 +83: Performance: 85.671 0.280 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (37 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (92 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 83: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102583,7 +102863,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102596,7 +102876,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to 1794637566 +83: Setting the LD random seed to -1073742407 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102613,13 +102893,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.025 0.012 199.3 +83: Time: 0.079 0.040 199.4 83: (ns/day) (hour/ns) -83: Performance: 364.244 0.066 +83: Performance: 112.673 0.213 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (26 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (64 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 83: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102640,7 +102920,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102653,7 +102933,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -3446785 +83: Setting the LD random seed to -76152953 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102669,17 +102949,14 @@ 83: 83: Writing final coordinates. 83: -83: NOTE: 13 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.393 0.197 200.0 +83: Time: 0.097 0.049 199.5 83: (ns/day) (hour/ns) -83: Performance: 22.860 1.050 +83: Performance: 91.930 0.261 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (230 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (67 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 83: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102700,7 +102977,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102713,7 +102990,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -1108393998 +83: Setting the LD random seed to -1646922773 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102729,14 +103006,17 @@ 83: 83: Writing final coordinates. 83: +83: NOTE: 11 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.324 0.162 199.9 +83: Time: 0.219 0.110 199.8 83: (ns/day) (hour/ns) -83: Performance: 27.717 0.866 +83: Performance: 41.004 0.585 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (202 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (182 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 83: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102757,7 +103037,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102770,7 +103050,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -10519105 +83: Setting the LD random seed to 997883103 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102787,13 +103067,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.029 0.014 199.3 +83: Time: 0.148 0.074 199.6 83: (ns/day) (hour/ns) -83: Performance: 312.663 0.077 +83: Performance: 60.746 0.395 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (23 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (109 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 83: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102814,7 +103094,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102827,7 +103107,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to 2146041854 +83: Setting the LD random seed to 1979416249 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102844,13 +103124,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.077 0.039 199.5 +83: Time: 0.103 0.052 199.4 83: (ns/day) (hour/ns) -83: Performance: 115.867 0.207 +83: Performance: 86.659 0.277 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (48 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (97 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 83: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -102871,7 +103151,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -102884,7 +103164,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to 2130704863 +83: Setting the LD random seed to -653592659 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -102900,23 +103180,20 @@ 83: 83: Writing final coordinates. 83: -83: NOTE: 14 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.631 0.315 199.9 +83: Time: 0.141 0.071 199.6 83: (ns/day) (hour/ns) -83: Performance: 14.243 1.685 +83: Performance: 63.449 0.378 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (366 ms) -83: [----------] 12 tests from RotationWorks/RotationTest (1103 ms total) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (98 ms) +83: [----------] 12 tests from RotationWorks/RotationTest (1306 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (1164 ms total) +83: [==========] 12 tests from 1 test suite ran. (1515 ms total) 83: [ PASSED ] 12 tests. -83/85 Test #83: MdrunRotationTests ........................ Passed 1.19 sec +83/85 Test #83: MdrunRotationTests ........................ Passed 1.58 sec test 84 Start 84: MdrunSimulatorComparison @@ -102929,7 +103206,7 @@ 84: 84: YOU HAVE 82 DISABLED TESTS 84: -84/85 Test #84: MdrunSimulatorComparison .................. Passed 0.02 sec +84/85 Test #84: MdrunSimulatorComparison .................. Passed 0.04 sec test 85 Start 85: MdrunVirtualSiteTests @@ -102970,7 +103247,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Update groups can not be used for this system because an incompatible virtual site type is used @@ -102998,24 +103275,24 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.2%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 3.4%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 52 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.4 +85: Time: 0.099 0.050 199.3 85: (ns/day) (hour/ns) -85: Performance: 59.498 0.403 +85: Performance: 15.679 1.531 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: trr version: GMX_trn_file (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (41 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (109 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -103041,7 +103318,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Update groups can not be used for this system because an incompatible virtual site type is used @@ -103069,23 +103346,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.7%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 10.4%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.7%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.8 +85: Time: 0.078 0.039 199.2 85: (ns/day) (hour/ns) -85: Performance: 59.364 0.404 +85: Performance: 19.787 1.213 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (301 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (93 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -103112,7 +103389,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Update groups can not be used for this system because an incompatible virtual site type is used @@ -103140,23 +103417,20 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. -85: +85: Average load imbalance: 0.4%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: -85: NOTE: 47 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.021 0.011 198.6 +85: Time: 0.247 0.123 199.7 85: (ns/day) (hour/ns) -85: Performance: 72.174 0.333 +85: Performance: 6.298 3.811 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (33 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (171 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -103183,7 +103457,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -103217,18 +103491,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 69 % of the run time was spent communicating energies, +85: NOTE: 54 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.042 0.021 199.2 +85: Time: 0.072 0.036 199.1 85: (ns/day) (hour/ns) -85: Performance: 37.045 0.648 +85: Performance: 21.551 1.114 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (107 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (118 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -103255,7 +103529,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -103289,22 +103563,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent in domain decomposition, -85: 0 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 26 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options +85: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.018 199.2 +85: Time: 0.057 0.028 199.4 85: (ns/day) (hour/ns) -85: Performance: 43.941 0.546 +85: Performance: 27.414 0.875 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (48 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (115 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -103331,7 +103600,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -103365,18 +103634,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 198.9 +85: Time: 0.149 0.075 199.7 85: (ns/day) (hour/ns) -85: Performance: 57.411 0.418 +85: Performance: 10.399 2.308 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (45 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (153 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -103408,7 +103677,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -103442,18 +103711,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 62 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.021 164.8 +85: Time: 0.060 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 37.229 0.645 +85: Performance: 25.781 0.931 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (278 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (86 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -103485,7 +103754,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -103519,18 +103788,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 66 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.046 0.039 117.3 +85: Time: 0.088 0.044 199.5 85: (ns/day) (hour/ns) -85: Performance: 19.950 1.203 +85: Performance: 17.691 1.357 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (164 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (100 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -103562,7 +103831,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -103596,18 +103865,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.019 96.2 +85: Time: 0.072 0.036 199.1 85: (ns/day) (hour/ns) -85: Performance: 40.152 0.598 +85: Performance: 21.639 1.109 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (207 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (120 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -103634,7 +103903,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Update groups can not be used for this system because an incompatible virtual site type is used @@ -103662,23 +103931,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.5%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 6%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.7 +85: Time: 0.119 0.060 199.5 85: (ns/day) (hour/ns) -85: Performance: 63.644 0.377 +85: Performance: 12.996 1.847 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (84 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (125 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -103704,7 +103973,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Update groups can not be used for this system because an incompatible virtual site type is used @@ -103732,23 +104001,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.3 +85: Time: 0.078 0.039 198.9 85: (ns/day) (hour/ns) -85: Performance: 82.362 0.291 +85: Performance: 19.923 1.205 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (46 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (105 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -103777,7 +104046,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -103811,18 +104080,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.6 +85: Time: 0.109 0.069 159.2 85: (ns/day) (hour/ns) -85: Performance: 70.689 0.340 +85: Performance: 11.342 2.116 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (216 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (156 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -103849,7 +104118,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -103883,18 +104152,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 58 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.9 +85: Time: 0.150 0.075 199.3 85: (ns/day) (hour/ns) -85: Performance: 59.826 0.401 +85: Performance: 10.326 2.324 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (265 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (149 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -103923,7 +104192,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -103957,18 +104226,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 198.5 +85: Time: 0.071 0.036 199.3 85: (ns/day) (hour/ns) -85: Performance: 68.933 0.348 +85: Performance: 21.780 1.102 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (207 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (103 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -103995,7 +104264,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -104029,18 +104298,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 55 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.016 199.0 +85: Time: 0.080 0.040 199.4 85: (ns/day) (hour/ns) -85: Performance: 49.572 0.484 +85: Performance: 19.453 1.234 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (97 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (83 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -104069,7 +104338,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -104103,18 +104372,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 52 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 199.0 +85: Time: 0.080 0.040 199.5 85: (ns/day) (hour/ns) -85: Performance: 45.616 0.526 +85: Performance: 19.511 1.230 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (280 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (95 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -104141,7 +104410,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -104175,13 +104444,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 59 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 195.9 +85: Time: 0.097 0.048 199.6 85: (ns/day) (hour/ns) -85: Performance: 47.332 0.507 +85: Performance: 16.069 1.494 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: @@ -104213,7 +104482,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 85: @@ -104247,18 +104516,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 56 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 199.0 +85: Time: 0.102 0.051 199.5 85: (ns/day) (hour/ns) -85: Performance: 58.775 0.408 +85: Performance: 15.278 1.571 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (68 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (145 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -104297,7 +104566,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 85: @@ -104331,18 +104600,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 53 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.3 +85: Time: 0.066 0.033 199.5 85: (ns/day) (hour/ns) -85: Performance: 98.133 0.245 +85: Performance: 23.462 1.023 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (106 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (115 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -104369,7 +104638,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 85: @@ -104403,18 +104672,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 61 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 199.0 +85: Time: 0.104 0.055 188.2 85: (ns/day) (hour/ns) -85: Performance: 56.480 0.425 +85: Performance: 14.118 1.700 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (71 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (154 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -104441,7 +104710,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 85: @@ -104475,18 +104744,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.3 +85: Time: 0.090 0.045 199.5 85: (ns/day) (hour/ns) -85: Performance: 85.088 0.282 +85: Performance: 17.197 1.396 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (53 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (168 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -104499,26 +104768,26 @@ 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -85: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (2852 ms total) +85: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (2593 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 37 tests from 2 test suites ran. (2904 ms total) +85: [==========] 37 tests from 2 test suites ran. (2767 ms total) 85: [ PASSED ] 37 tests. -85/85 Test #85: MdrunVirtualSiteTests ..................... Passed 2.92 sec +85/85 Test #85: MdrunVirtualSiteTests ..................... Passed 2.83 sec 100% tests passed, 0 tests failed out of 85 Label Time Summary: -GTest = 166.76 sec*proc (83 tests) -IntegrationTest = 63.90 sec*proc (26 tests) -MpiTest = 103.29 sec*proc (19 tests) -QuickGpuTest = 19.04 sec*proc (18 tests) -SlowGpuTest = 119.32 sec*proc (14 tests) -SlowTest = 95.16 sec*proc (13 tests) -UnitTest = 7.70 sec*proc (44 tests) +GTest = 1438.46 sec*proc (83 tests) +IntegrationTest = 974.32 sec*proc (26 tests) +MpiTest = 848.78 sec*proc (19 tests) +QuickGpuTest = 354.08 sec*proc (18 tests) +SlowGpuTest = 957.41 sec*proc (14 tests) +SlowTest = 438.52 sec*proc (13 tests) +UnitTest = 25.63 sec*proc (44 tests) -Total Test time (real) = 166.89 sec -/usr/bin/make -j42 -C build/basic-dp tests +Total Test time (real) = 1439.76 sec +/usr/bin/make -j20 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -104528,105 +104797,105 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs 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'/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/src/gtest-all.cc -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build [ 0%] Built target mdrun_objlib -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend [ 0%] Built target scanner -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +[ 0%] Built target release-version-info +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +[ 2%] Built target thread_mpi make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 2%] Built target lmfit_objlib +[ 3%] Built target tng_io_obj +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 0%] Built target lmfit_objlib -[ 0%] Built target release-version-info -[ 1%] Built target tng_io_obj -[ 3%] Built target thread_mpi +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 3%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 3%] Built target energyanalysis +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 6%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 3%] Built target options -[ 6%] Built target colvars_objlib +[ 6%] Built target energyanalysis +[ 6%] Built target options +[ 6%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' @@ -104634,9 +104903,9 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' [ 6%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' @@ -104661,8 +104930,8 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' [ 58%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" @@ -104679,18 +104948,18 @@ [ 59%] Built target gmxapi [ 61%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' @@ -104754,192 +105023,216 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests 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'/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp 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src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests 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/build/reproducible-path/gromacs-2024.1/src/testutils/tests/interactivetest.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external 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/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/moduletest.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/booltype.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/bitmask32.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/bitmask64.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/bitmask128.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/awh_setup.cpp -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build +[ 62%] Built target testutils-mpi-test +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/tests/electricfield.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/bonded.cpp -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/bias.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 62%] Built target utility-mpi-test +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/exclusions.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 62%] Built target applied_forces-test +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include 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/build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulatorcomparison.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem 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-o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biasgrid.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 62%] Built target testutils-test +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/fixedcapacityvector.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build +[ 62%] Built target nblib_test_infrastructure +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/listoflists.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/pairs.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 64%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" @@ -104947,6 +105240,13 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests/fft.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/logger.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biasstate.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 64%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -104954,7 +105254,14 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/message_string_collector.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 64%] Built target domdec-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory 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/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/energydrifttracker.cpp +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 66%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/arrayrefwithpadding.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" 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/build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/boxmatrix.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/position_restraints.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/device_stream_manager.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 64%] Built target domdec-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 64%] Built target qmmm_applied_forces-test +[ 67%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp +cd 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/functions.cpp +[ 67%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" @@ -105041,6 +105325,12 @@ /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/accessor_policy.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/position_restraints.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 68%] Built target fft-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -105048,41 +105338,53 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/enerdata.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/parrinellorahman.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/com.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settletestdata.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settletestrunners.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 70%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/shake.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/exponentialdistribution.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/filenameoption.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 66%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/layouts.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem 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Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" @@ -105157,42 +105437,27 @@ /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/normaldistribution.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/parrinellorahman.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -[ 70%] Built target ewald-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 70%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include 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make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 70%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include 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../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include 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src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" @@ -105200,6 +105465,12 @@ /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd 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/build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tables/tests/splinetable.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/forcebuffers.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/tabulatednormaldistribution.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 70%] Built target restraintpotential-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 71%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" @@ -105218,21 +105501,8 @@ /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 70%] Built target density_fitting_applied_forces-test +[ 71%] Built target hardware-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -105240,8 +105510,13 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/atoms.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/threefry.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 70%] Built target hardware-test +[ 74%] Built target mdlib-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -105249,9 +105524,15 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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"CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/idef.cpp -[ 70%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/scalar_math.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/dofit.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 70%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_floatingpoint.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +[ 74%] Built target timing-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" @@ -105308,6 +105567,16 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/idef.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/index.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/exponentialmovingaverage.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/compat/tests/pointers.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 75%] Built target taskassignment-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -105315,23 +105584,51 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/bootstrap_loadstore.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_chi.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/scalar.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 75%] Built target ewald-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/gausstransform.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genion.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 76%] Built target random-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genconf.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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Built target pull-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -105339,22 +105636,44 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/autocorr.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 77%] Built target compat-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/datatest.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build -make[4]: 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_traj.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src 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/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/expfit.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 79%] Built target table-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -105362,10 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_integer.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 80%] Built target topology-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -105373,71 +105701,13 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/dump.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/physicalnodecommunicator.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_mindist.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/make_ndx.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 71%] Built target compat-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/readir.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/solvate.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/topdirs.cpp +[ 80%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" @@ -105445,6 +105715,12 @@ /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/checkpoint.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 80%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" @@ -105452,24 +105728,27 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/optimization.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/helpwriting.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 80%] Built target pdb2gmx3-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/compressed_x_output.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_vector_operations.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp 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/usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/strconvert.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/paddedvector.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/vectypes.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 75%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/setatoms.cpp +[ 80%] Built target gmxana-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -105477,57 +105756,18 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcdensitymapheader.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 77%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/readinp.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/timecontrol.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 77%] Built target pdb2gmx2-test +[ 80%] Built target energyanalysis-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/checkpoint.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/report_methods.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd4.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd4_floatingpoint.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 80%] Built target correlations-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem 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CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 81%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/dispersion_correction.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 81%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -105560,55 +105837,29 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/minimize.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/exactcontinuation.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 77%] Built target table-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/ewaldsurfaceterm.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. 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/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 81%] Built target options-test +[ 81%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -105616,17 +105867,16 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/boxdeformation.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 83%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" -[ 83%] Built target mdrun-output-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/domain_decomposition.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/tngio.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -105634,65 +105884,98 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g 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/build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/selectionoption.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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'/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/domain_decomposition.cpp +[ 84%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisimtest.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build +[ 84%] Built target mdrun-modules-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisimtest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/replicaexchange.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/minimize.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 84%] Built target simd-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/freezegroups.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/constantacceleration.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 85%] Built target gmxpreprocess-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 85%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/initialconstraints.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 85%] Built target mdrun-single-rank-algorithms-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 85%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -105700,7 +105983,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/minimize.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/termination.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 85%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -105708,15 +105999,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 84%] Built target mdrun-single-rank-algorithms-test +[ 85%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make 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/build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/mimic.cpp +cd 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../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 85%] Built target coordinateio-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 88%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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"CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend -/usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 88%] Built target mdrun-multisim-replex-test +/usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' 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/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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"CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. 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"CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/workflow/tests 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api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/integrator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/box.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 85%] Built target mdrun-tpi-test +[ 90%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem 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"CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/version.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 87%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/topology.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 87%] Built target fileio-test +[ 90%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -105817,34 +106111,27 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/virials.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 87%] Built target mdrun-multisim-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/gmxcalculator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 92%] Built target selection-test +/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/bondtypes.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/simstate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 87%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/helpers.cpp +[ 92%] Built target mdrun-mpi-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -105853,18 +106140,6 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests/setup.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include 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src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -105872,18 +106147,25 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 92%] Built target mdrun-coordination-constraints-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -[ 88%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/helpers.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 93%] Built target workflow-details-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -105891,174 +106173,161 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 89%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/conversions.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 89%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp -[ 89%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 89%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlineparser.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/shiftforces.cpp -[ 89%] Built target mdrun-coordination-coupling-test +[ 93%] Built target mdrun-rotation-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd 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/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/transformations.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 90%] Built target utility-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" -[ 90%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/filenm.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 90%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/version.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -[ 92%] Built target selection-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 93%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/average.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/listedtesthelpers.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 92%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/pargs.cpp +[ 93%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/particletype.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 93%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/angle.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 94%] Built target math-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/average.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlineparser.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 94%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 92%] Built target nblib-tpr-test +[ 94%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +[ 96%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem 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CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/molecules.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 92%] Built target nblib-integration-test +[ 96%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/shiftforces.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem 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-isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/transformations.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 92%] Built target mdrun-rotation-test +[ 96%] Built target nblib-integration-test cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trajectory.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 92%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/unionfind.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 93%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 93%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 93%] Built target mdrun-vsites-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 94%] Built target math-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/virials.cpp +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 94%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 96%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 96%] Built target commandline-test +[ 97%] Built target commandline-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 97%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 98%] Built target trajectoryanalysis-test +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +[ 98%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -[ 97%] Built target analysisdata-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 98%] Built target nblib-setup-test +[100%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E 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../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 98%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[100%] Built target trajectoryanalysis-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[100%] Built target nblib-listed-forces-test +[100%] Built target nblib-tests /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -106111,7 +106380,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.074 to 1.228 1: @@ -106125,7 +106394,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -203423873 +1: Setting the LD random seed to 1331652191 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -106148,10 +106417,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.032 0.016 199.0 +1: Time: 0.108 0.054 199.5 1: (ns/day) (hour/ns) -1: Performance: 31.281 0.767 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (761 ms) +1: Performance: 9.325 2.574 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1479 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -106170,7 +106439,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.074 to 1.228 1: @@ -106184,7 +106453,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 163565503 +1: Setting the LD random seed to -160620641 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -106207,10 +106476,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.039 0.019 199.4 +1: Time: 0.098 0.049 199.6 1: (ns/day) (hour/ns) -1: Performance: 26.174 0.917 -1: [ OK ] GmxApiTest.RunnerBasicMD (794 ms) +1: Performance: 10.335 2.322 +1: [ OK ] GmxApiTest.RunnerBasicMD (1498 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -106229,7 +106498,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.074 to 1.228 1: @@ -106247,7 +106516,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -537419779 +1: Setting the LD random seed to -12801 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -106270,10 +106539,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.029 0.015 199.2 +1: Time: 0.103 0.052 199.3 1: (ns/day) (hour/ns) -1: Performance: 240.811 0.100 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 68.358 0.351 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.074 to 1.228 1: @@ -106291,10 +106560,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.042 0.021 199.5 +1: Time: 0.135 0.068 199.6 1: (ns/day) (hour/ns) -1: Performance: 169.270 0.142 -1: [ OK ] GmxApiTest.RunnerReinitialize (578 ms) +1: Performance: 52.460 0.457 +1: [ OK ] GmxApiTest.RunnerReinitialize (1272 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -106313,7 +106582,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.074 to 1.228 1: @@ -106327,7 +106596,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -76022357 +1: Setting the LD random seed to -18882585 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -106350,14 +106619,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.065 0.033 199.4 +1: Time: 0.066 0.033 199.0 1: (ns/day) (hour/ns) -1: Performance: 15.480 1.550 +1: Performance: 15.308 1.568 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -106392,11 +106661,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.195 0.098 199.9 +1: Time: 0.154 0.077 199.7 1: (ns/day) (hour/ns) -1: Performance: 5.186 4.628 +1: Performance: 6.585 3.645 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (646 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (1096 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -106417,7 +106686,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 1: Changing nstlist from 10 to 1, rlist from 1.074 to 1 1: @@ -106431,7 +106700,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -604193049 +1: Setting the LD random seed to -202375554 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -106454,10 +106723,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.023 0.011 199.0 +1: Time: 0.078 0.039 199.4 1: (ns/day) (hour/ns) -1: Performance: 73.685 0.326 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 21.533 1.115 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.074 to 1 @@ -106474,11 +106743,13 @@ 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: +1: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.018 0.009 198.7 +1: Time: 0.145 0.073 199.6 1: (ns/day) (hour/ns) -1: Performance: 37.855 0.634 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (534 ms) +1: Performance: 4.637 5.176 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (2161 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -106497,7 +106768,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -100798466 +1: Setting the LD random seed to -1109745674 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -106516,17 +106787,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (351 ms) +1: [ OK ] GmxApiTest.SystemConstruction (1042 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (3668 ms total) +1: [----------] 9 tests from GmxApiTest (8552 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (3731 ms total) +1: [==========] 9 tests from 1 test suite ran. (8738 ms total) 1: [ PASSED ] 9 tests. - 1/85 Test #1: GmxapiExternalInterfaceTests .............. Passed 3.76 sec + 1/85 Test #1: GmxapiExternalInterfaceTests .............. Passed 8.80 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -106554,7 +106825,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -146178561 +2: Setting the LD random seed to -297255 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -106573,7 +106844,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (354 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (1096 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -106592,7 +106863,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -67609665 +2: Setting the LD random seed to -135277002 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -106611,13 +106882,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (323 ms) -2: [----------] 2 tests from GmxApiTest (678 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (1058 ms) +2: [----------] 2 tests from GmxApiTest (2155 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (731 ms total) +2: [==========] 2 tests from 1 test suite ran. (2295 ms total) 2: [ PASSED ] 2 tests. - 2/85 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.75 sec + 2/85 Test #2: GmxapiInternalInterfaceTests .............. Passed 2.35 sec test 3 Start 3: NbLibListedForcesTests @@ -106640,10 +106911,10 @@ 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes 3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison -3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) +3: [ OK ] NBlibTest.EndToEndListedComparison (1 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (20 ms) -3: [----------] 8 tests from NBlibTest (26 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (55 ms) +3: [----------] 8 tests from NBlibTest (57 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -106670,7 +106941,7 @@ 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -3: [----------] 7 tests from ThreeCenter (2 ms total) +3: [----------] 7 tests from ThreeCenter (0 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -106683,7 +106954,7 @@ 3: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesFeneBondTest 3: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) -3: [----------] 5 tests from TwoCenter (1 ms total) +3: [----------] 5 tests from TwoCenter (0 ms total) 3: 3: [----------] 5 tests from ListedExampleData 3: [ RUN ] ListedExampleData.ComputeHarmonicBondForces @@ -106696,12 +106967,12 @@ 3: [ OK ] ListedExampleData.CanReduceForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceEnergies 3: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -3: [----------] 5 tests from ListedExampleData (1 ms total) +3: [----------] 5 tests from ListedExampleData (0 ms total) 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (8 ms) -3: [----------] 1 test from LinearChainDataFixture (8 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (23 ms) +3: [----------] 1 test from LinearChainDataFixture (23 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -106781,9 +107052,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (53 ms total) +3: [==========] 44 tests from 22 test suites ran. (83 ms total) 3: [ PASSED ] 44 tests. - 3/85 Test #3: NbLibListedForcesTests .................... Passed 0.07 sec + 3/85 Test #3: NbLibListedForcesTests .................... Passed 0.14 sec test 4 Start 4: NbLibSamplesTestArgon @@ -106794,7 +107065,7 @@ 4: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/85 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec + 4/85 Test #4: NbLibSamplesTestArgon ..................... Passed 0.03 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -106803,7 +107074,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358372 y 5.325207 z -80.600064 - 5/85 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.06 sec + 5/85 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.17 sec test 6 Start 6: NbLibUtilTests @@ -106856,7 +107127,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/85 Test #6: NbLibUtilTests ............................ Passed 0.02 sec + 6/85 Test #6: NbLibUtilTests ............................ Passed 0.06 sec test 7 Start 7: NbLibSetupTests @@ -106966,7 +107237,7 @@ 7: [ RUN ] NbnxmSetupTest.CheckKernelSetupThrowsAuto 7: [ OK ] NbnxmSetupTest.CheckKernelSetupThrowsAuto (0 ms) 7: [ RUN ] NbnxmSetupTest.CheckKernelSetupThrowsCount -7: [ OK ] NbnxmSetupTest.CheckKernelSetupThrowsCount (0 ms) +7: [ OK ] NbnxmSetupTest.CheckKernelSetupThrowsCount (9 ms) 7: [ RUN ] NbnxmSetupTest.canCreateKernelSetupPlain 7: [ OK ] NbnxmSetupTest.canCreateKernelSetupPlain (0 ms) 7: [ RUN ] NbnxmSetupTest.canCreateParticleInfoAllVdv @@ -106983,7 +107254,7 @@ 7: [ OK ] NbnxmSetupTest.cannotCreateKernelSetupCPU4XM (0 ms) 7: [ RUN ] NbnxmSetupTest.CanCreateNbnxmCPU 7: [ OK ] NbnxmSetupTest.CanCreateNbnxmCPU (0 ms) -7: [----------] 15 tests from NbnxmSetupTest (0 ms total) +7: [----------] 15 tests from NbnxmSetupTest (10 ms total) 7: 7: [----------] 1 test from VirialsTest 7: [ RUN ] VirialsTest.computeVirialTensorWorks @@ -106991,9 +107262,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (2 ms total) +7: [==========] 57 tests from 3 test suites ran. (13 ms total) 7: [ PASSED ] 57 tests. - 7/85 Test #7: NbLibSetupTests ........................... Passed 0.08 sec + 7/85 Test #7: NbLibSetupTests ........................... Passed 0.29 sec test 8 Start 8: NbLibTprTests @@ -107036,7 +107307,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (23 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (58 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -107080,7 +107351,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (19 ms) +8: [ OK ] TprReaderTest.Spc2Reads (27 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -107114,7 +107385,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (20 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (22 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -107148,13 +107419,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (13 ms) -8: [----------] 4 tests from TprReaderTest (77 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (37 ms) +8: [----------] 4 tests from TprReaderTest (145 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (134 ms total) +8: [==========] 4 tests from 1 test suite ran. (315 ms total) 8: [ PASSED ] 4 tests. - 8/85 Test #8: NbLibTprTests ............................. Passed 0.16 sec + 8/85 Test #8: NbLibTprTests ............................. Passed 0.37 sec test 9 Start 9: NbLibIntegrationTests @@ -107167,7 +107438,7 @@ 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) +9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (2 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect @@ -107177,7 +107448,7 @@ 9: [ RUN ] NBlibTest.ExpectedNumberOfForces 9: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) 9: [ RUN ] NBlibTest.CanIntegrateSystem -9: [ OK ] NBlibTest.CanIntegrateSystem (0 ms) +9: [ OK ] NBlibTest.CanIntegrateSystem (2 ms) 9: [ RUN ] NBlibTest.UpdateChangesForces 9: [ OK ] NBlibTest.UpdateChangesForces (0 ms) 9: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect @@ -107204,12 +107475,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (6 ms total) +9: [----------] 20 tests from NBlibTest (11 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (6 ms total) +9: [==========] 20 tests from 1 test suite ran. (11 ms total) 9: [ PASSED ] 20 tests. - 9/85 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec + 9/85 Test #9: NbLibIntegrationTests ..................... Passed 0.04 sec test 10 Start 10: NbLibIntegratorTests @@ -107226,7 +107497,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/85 Test #10: NbLibIntegratorTests ...................... Passed 0.02 sec +10/85 Test #10: NbLibIntegratorTests ...................... Passed 0.06 sec test 11 Start 11: TestUtilsUnitTests @@ -107251,12 +107522,12 @@ 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput -11: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (4 ms) +11: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput -11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) +11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (1 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (6 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (4 ms total) 11: 11: [----------] 34 tests from ReferenceDataTest 11: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -107278,7 +107549,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 11: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMissingData -11: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) +11: [ OK ] ReferenceDataTest.HandlesMissingData (3 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedData 11: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence @@ -107296,7 +107567,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 11: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType -11: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (4 ms) +11: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 11: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings @@ -107318,16 +107589,16 @@ 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (186 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (3 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 34 tests from ReferenceDataTest (197 ms total) +11: [----------] 34 tests from ReferenceDataTest (14 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -107369,9 +107640,9 @@ 11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 59 tests from 5 test suites ran. (205 ms total) +11: [==========] 59 tests from 5 test suites ran. (21 ms total) 11: [ PASSED ] 59 tests. -11/85 Test #11: TestUtilsUnitTests ........................ Passed 0.23 sec +11/85 Test #11: TestUtilsUnitTests ........................ Passed 0.06 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -107382,13 +107653,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (18 ms) -12: [----------] 1 test from MpiSelfTest (18 ms total) +12: [ OK ] MpiSelfTest.Runs (39 ms) +12: [----------] 1 test from MpiSelfTest (39 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (18 ms total) +12: [==========] 1 test from 1 test suite ran. (39 ms total) 12: [ PASSED ] 1 test. -12/85 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.12 sec +12/85 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.07 sec test 13 Start 13: UtilityUnitTests @@ -107473,7 +107744,7 @@ 13: [ OK ] AllocatorTest/5.Move (0 ms) 13: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) -13: [----------] 5 tests from AllocatorTest/5 (6 ms total) +13: [----------] 5 tests from AllocatorTest/5 (0 ms total) 13: 13: [----------] 1 test from AllocatorUntypedTest 13: [ RUN ] AllocatorUntypedTest.Comparison @@ -108075,16 +108346,16 @@ 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (0 ms) +13: [ OK ] LoggerTest.LogsToFile (5 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams 13: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleFiles -13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) +13: [ OK ] LoggerTest.LogsToMultipleFiles (1 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (1 ms total) +13: [----------] 7 tests from LoggerTest (7 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -108361,10 +108632,10 @@ 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (4 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (5 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -108384,12 +108655,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 400 tests from 62 test suites ran. (23 ms total) +13: [==========] 400 tests from 62 test suites ran. (15 ms total) 13: [ PASSED ] 400 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/85 Test #13: UtilityUnitTests .......................... Passed 0.06 sec +13/85 Test #13: UtilityUnitTests .......................... Passed 0.10 sec test 14 Start 14: UtilityMpiUnitTests @@ -108400,15 +108671,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (5 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (2 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (3 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (9 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (23 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (26 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (9 ms total) +14: [==========] 2 tests from 1 test suite ran. (26 ms total) 14: [ PASSED ] 2 tests. -14/85 Test #14: UtilityMpiUnitTests ....................... Passed 0.03 sec +14/85 Test #14: UtilityMpiUnitTests ....................... Passed 0.10 sec test 15 Start 15: GmxlibTests @@ -108515,7 +108786,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (12 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 @@ -108562,7 +108833,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (16 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (21 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -108572,17 +108843,17 @@ 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (0 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (9 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (9 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (20 ms total) +15: [==========] 78 tests from 2 test suites ran. (37 ms total) 15: [ PASSED ] 78 tests. -15/85 Test #15: GmxlibTests ............................... Passed 0.17 sec +15/85 Test #15: GmxlibTests ............................... Passed 0.10 sec test 16 Start 16: MdlibUnitTest @@ -108705,8 +108976,8 @@ 16: 16: [----------] 1 test from UpdateGroupsCog 16: [ RUN ] UpdateGroupsCog.ComputesCogs -16: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) -16: [----------] 1 test from UpdateGroupsCog (0 ms total) +16: [ OK ] UpdateGroupsCog.ComputesCogs (7 ms) +16: [----------] 1 test from UpdateGroupsCog (8 ms total) 16: 16: [----------] 2 tests from WholeMoleculeTransform 16: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -108741,49 +109012,49 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (15 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (28 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (13 ms) -16: [----------] 14 tests from WithParameters/ConstraintsTest (45 ms total) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (23 ms) +16: [----------] 14 tests from WithParameters/ConstraintsTest (62 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (5 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (6 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (10 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (11 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (16 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (7 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (6 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (13 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (10 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (34 ms total) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (81 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 -16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (0 ms) +16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (8 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 @@ -108830,7 +109101,7 @@ 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) -16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (5 ms total) +16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (8 ms total) 16: 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 @@ -108861,7 +109132,7 @@ 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/12 (0 ms) 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/13 16: [ OK ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/13 (0 ms) -16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression (2 ms total) +16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression (0 ms total) 16: 16: [----------] 23 tests from WithParameters/FreeEnergyParameterTest 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/0 @@ -108910,7 +109181,7 @@ 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/21 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 (0 ms) -16: [----------] 23 tests from WithParameters/FreeEnergyParameterTest (1 ms total) +16: [----------] 23 tests from WithParameters/FreeEnergyParameterTest (0 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -108924,9 +109195,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (6 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (5 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (18 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -108934,18 +109205,18 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (6 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (6 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (21 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (6 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (64 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -108987,7 +109258,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (8 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 @@ -109195,9 +109466,9 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (12 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 @@ -109228,7 +109499,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (19 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (34 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -109280,7 +109551,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 @@ -109396,7 +109667,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (12 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 @@ -109464,7 +109735,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (9 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 @@ -109511,7 +109782,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (17 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (37 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -109547,7 +109818,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (8 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 @@ -109601,7 +109872,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 @@ -109707,7 +109978,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (2 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 @@ -109717,7 +109988,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (13 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 @@ -109759,7 +110030,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 @@ -109794,7 +110065,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (22 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (39 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -109896,7 +110167,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (14 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 @@ -110026,7 +110297,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (9 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 @@ -110077,13 +110348,13 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (16 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (36 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 @@ -110105,7 +110376,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (8 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 @@ -110293,7 +110564,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (5 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 @@ -110331,7 +110602,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1 @@ -110360,7 +110631,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (24 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (37 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -110438,7 +110709,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (16 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 @@ -110528,7 +110799,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 @@ -110643,7 +110914,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (21 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (31 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -110663,21 +110934,21 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (5 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (5 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) -16: [----------] 13 tests from WithParameters/SettleTest (9 ms total) +16: [----------] 13 tests from WithParameters/SettleTest (30 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 999 tests from 25 test suites ran. (249 ms total) +16: [==========] 999 tests from 25 test suites ran. (477 ms total) 16: [ PASSED ] 999 tests. -16/85 Test #16: MdlibUnitTest ............................. Passed 0.52 sec +16/85 Test #16: MdlibUnitTest ............................. Passed 1.06 sec test 17 Start 17: AwhTest @@ -110707,17 +110978,17 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (42 ms) +17: [ OK ] BiasSharingTest.SharingWorks (120 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (108 ms) -17: [----------] 2 tests from BiasSharingTest (152 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (51 ms) +17: [----------] 2 tests from BiasSharingTest (173 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (9 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (3 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (9 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -110725,7 +110996,7 @@ 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (9 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 @@ -110735,8 +111006,8 @@ 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (6 ms total) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (1 ms) +17: [----------] 8 tests from WithParameters/BiasTest (19 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -110752,14 +111023,14 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (7 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (24 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (18 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (7 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (21 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (31 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (21 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (102 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -110767,13 +111038,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (19 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (24 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (91 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (96 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (224 ms total) +17: [==========] 27 tests from 10 test suites ran. (414 ms total) 17: [ PASSED ] 27 tests. -17/85 Test #17: AwhTest ................................... Passed 0.24 sec +17/85 Test #17: AwhTest ................................... Passed 0.48 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -110787,7 +111058,7 @@ 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom 18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (1 ms total) +18: [----------] 2 tests from DensityFittingTest (0 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -110828,12 +111099,12 @@ 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) +18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (4 ms total) +18: [==========] 18 tests from 4 test suites ran. (10 ms total) 18: [ PASSED ] 18 tests. -18/85 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec +18/85 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.06 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -110878,7 +111149,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -19: Setting the LD random seed to -1686295297 +19: Setting the LD random seed to 1943969499 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -110889,7 +111160,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (5 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (16 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -110914,7 +111185,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -19: Setting the LD random seed to -16793649 +19: Setting the LD random seed to -14703145 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -110925,7 +111196,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (5 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (19 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -110950,7 +111221,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -19: Setting the LD random seed to -538452875 +19: Setting the LD random seed to 2130608119 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -110961,7 +111232,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (4 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (19 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -110986,7 +111257,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -19: Setting the LD random seed to -713032851 +19: Setting the LD random seed to -542443529 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -111006,7 +111277,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (14 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (41 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -111042,7 +111313,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -19: Setting the LD random seed to -71340997 +19: Setting the LD random seed to -1780651012 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -111064,7 +111335,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (14 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (58 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -111088,7 +111359,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -19: Setting the LD random seed to -23118849 +19: Setting the LD random seed to -1209143361 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -111100,8 +111371,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (51 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (17 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (171 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -111121,8 +111392,8 @@ 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing -19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (2 ms total) +19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (6 ms) +19: [----------] 9 tests from QMMMOptionsTest (7 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -111135,9 +111406,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (56 ms total) +19: [==========] 21 tests from 5 test suites ran. (180 ms total) 19: [ PASSED ] 21 tests. -19/85 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.07 sec +19/85 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.24 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -111171,7 +111442,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -20: Setting the LD random seed to -541074498 +20: Setting the LD random seed to 2145091503 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -111182,7 +111453,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (6 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (22 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -111207,7 +111478,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -20: Setting the LD random seed to -2019887178 +20: Setting the LD random seed to 2146959039 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -111218,7 +111489,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (7 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (21 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -111243,7 +111514,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -20: Setting the LD random seed to -1183991966 +20: Setting the LD random seed to 1031268316 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -111254,7 +111525,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (6 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (24 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -111279,7 +111550,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -20: Setting the LD random seed to -352279 +20: Setting the LD random seed to -1076166665 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -111290,8 +111561,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (5 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (27 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (27 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (96 ms total) 20: 20: [----------] 1 test from ColvarsTest 20: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows @@ -111331,7 +111602,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -20: Setting the LD random seed to -805835057 +20: Setting the LD random seed to -125964313 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -111342,8 +111613,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (6 ms) -20: [----------] 5 tests from ColvarsOptionsTest (7 ms total) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (24 ms) +20: [----------] 5 tests from ColvarsOptionsTest (25 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -111372,7 +111643,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -20: Setting the LD random seed to -1075297 +20: Setting the LD random seed to -1141115266 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -111383,7 +111654,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (6 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (30 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -111408,7 +111679,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -20: Setting the LD random seed to -537010179 +20: Setting the LD random seed to -1445611560 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -111419,7 +111690,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (5 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (23 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -111444,7 +111715,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -20: Setting the LD random seed to -1179653 +20: Setting the LD random seed to -1108541537 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -111455,7 +111726,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (50 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (138 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -111480,7 +111751,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -20: Setting the LD random seed to -182485025 +20: Setting the LD random seed to -627312033 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -111500,13 +111771,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (76 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (140 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (120 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (314 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 15 tests from 4 test suites ran. (175 ms total) +20: [==========] 15 tests from 4 test suites ran. (436 ms total) 20: [ PASSED ] 15 tests. -20/85 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.20 sec +20/85 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.51 sec test 21 Start 21: AppliedForcesUnitTest @@ -111527,7 +111798,7 @@ 21: [----------] Global test environment tear-down 21: [==========] 3 tests from 1 test suite ran. (0 ms total) 21: [ PASSED ] 3 tests. -21/85 Test #21: AppliedForcesUnitTest ..................... Passed 0.03 sec +21/85 Test #21: AppliedForcesUnitTest ..................... Passed 0.09 sec test 22 Start 22: ListedForcesTest @@ -111538,7 +111809,7 @@ 22: [----------] Global test environment set-up. 22: [----------] 24 tests from Bond/ListedForcesTest 22: [ RUN ] Bond/ListedForcesTest.Ifunc/0 -22: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/0 (1 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/1 22: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/2 @@ -111585,7 +111856,7 @@ 22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/23 22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -22: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) +22: [----------] 24 tests from Bond/ListedForcesTest (6 ms total) 22: 22: [----------] 33 tests from Angle/ListedForcesTest 22: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -111599,7 +111870,7 @@ 22: [ RUN ] Angle/ListedForcesTest.Ifunc/4 22: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/5 -22: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/5 (13 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/6 22: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/7 @@ -111639,7 +111910,7 @@ 22: [ RUN ] Angle/ListedForcesTest.Ifunc/24 22: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/25 -22: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/25 (10 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/26 22: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/27 @@ -111654,7 +111925,7 @@ 22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/32 22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -22: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) +22: [----------] 33 tests from Angle/ListedForcesTest (31 ms total) 22: 22: [----------] 18 tests from Dihedral/ListedForcesTest 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -111674,7 +111945,7 @@ 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (10 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 @@ -111693,7 +111964,7 @@ 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) +22: [----------] 18 tests from Dihedral/ListedForcesTest (14 ms total) 22: 22: [----------] 12 tests from Polarize/ListedForcesTest 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -111734,7 +112005,7 @@ 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 22: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (9 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 22: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 @@ -111756,10 +112027,10 @@ 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 22: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (2 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) +22: [----------] 18 tests from Restraints/ListedForcesTest (15 ms total) 22: 22: [----------] 3 tests from BondZeroLength/ListedForcesTest 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -111799,12 +112070,12 @@ 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (9 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/10 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) +22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (13 ms total) 22: 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -111825,12 +112096,12 @@ 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 132 tests from 9 test suites ran. (21 ms total) +22: [==========] 132 tests from 9 test suites ran. (86 ms total) 22: [ PASSED ] 132 tests. -22/85 Test #22: ListedForcesTest .......................... Passed 0.06 sec +22/85 Test #22: ListedForcesTest .......................... Passed 0.19 sec test 23 Start 23: NbnxmTests @@ -111876,7 +112147,7 @@ 23: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch (0 ms) 23: [ RUN ] KernelSetupTest.getVdwKernelTypeAllCountThrows 23: [ OK ] KernelSetupTest.getVdwKernelTypeAllCountThrows (0 ms) -23: [----------] 18 tests from KernelSetupTest (1 ms total) +23: [----------] 18 tests from KernelSetupTest (0 ms total) 23: 23: [----------] 60 tests from NbnxmKernelTest 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombGeom @@ -111884,13 +112155,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (7 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (9 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (6 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (25 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (6 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (24 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (12 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (42 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -111920,86 +112191,86 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (8 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (32 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (7 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (45 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (7 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (37 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (8 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (44 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (7 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (12 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (7 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (16 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (6 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (28 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (9 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (38 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (11 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (11 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (15 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (12 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (12 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (5 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (17 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (5 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (13 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (5 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (26 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (16 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (12 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (25 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (13 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (16 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (12 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (13 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (17 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (12 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (12 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (16 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) -23: [----------] 60 tests from NbnxmKernelTest (205 ms total) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (13 ms) +23: [----------] 60 tests from NbnxmKernelTest (722 ms total) 23: 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 23: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -112009,9 +112280,9 @@ 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 80 tests from 3 test suites ran. (207 ms total) +23: [==========] 80 tests from 3 test suites ran. (723 ms total) 23: [ PASSED ] 80 tests. -23/85 Test #23: NbnxmTests ................................ Passed 0.30 sec +23/85 Test #23: NbnxmTests ................................ Passed 0.99 sec test 24 Start 24: CommandLineUnitTests @@ -112022,12 +112293,12 @@ 24: [----------] Global test environment set-up. 24: [----------] 3 tests from CommandLineHelpModuleTest 24: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (3 ms) 24: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 24: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -24: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) +24: [----------] 3 tests from CommandLineHelpModuleTest (5 ms total) 24: 24: [----------] 7 tests from CommandLineHelpWriterTest 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -112044,7 +112315,7 @@ 24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -24: [----------] 7 tests from CommandLineHelpWriterTest (2 ms total) +24: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 24: 24: [----------] 6 tests from CommandLineModuleManagerTest 24: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -112059,7 +112330,7 @@ 24: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 24: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 24: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) -24: [----------] 6 tests from CommandLineModuleManagerTest (1 ms total) +24: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) 24: 24: [----------] 13 tests from CommandLineParserTest 24: [ RUN ] CommandLineParserTest.HandlesSingleValues @@ -112088,7 +112359,7 @@ 24: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 24: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 24: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -24: [----------] 13 tests from CommandLineParserTest (2 ms total) +24: [----------] 13 tests from CommandLineParserTest (0 ms total) 24: 24: [----------] 6 tests from CommandLineProgramContextTest 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -112103,7 +112374,7 @@ 24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -24: [----------] 6 tests from CommandLineProgramContextTest (1 ms total) +24: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 24: 24: [----------] 3 tests from OutputNamesTest 24: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -112126,7 +112397,7 @@ 24: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgs 24: [ OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms) 24: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum -24: [ OK ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum (0 ms) +24: [ OK ] ParseCommonArgsTest.ParsesBooleanArgsToValuesOfSuitableEnum (3 ms) 24: [ RUN ] ParseCommonArgsTest.ParsesVectorArgs 24: [ OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms) 24: [ RUN ] ParseCommonArgsTest.ParsesTimeArgs @@ -112160,12 +112431,12 @@ 24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 24: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 24: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -24: [----------] 22 tests from ParseCommonArgsTest (6 ms total) +24: [----------] 22 tests from ParseCommonArgsTest (7 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 60 tests from 7 test suites ran. (17 ms total) +24: [==========] 60 tests from 7 test suites ran. (16 ms total) 24: [ PASSED ] 60 tests. -24/85 Test #24: CommandLineUnitTests ...................... Passed 0.03 sec +24/85 Test #24: CommandLineUnitTests ...................... Passed 0.05 sec test 25 Start 25: DomDecTests @@ -112199,9 +112470,9 @@ 25: [----------] 2 tests from LocalAtomSetManager (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 9 tests from 2 test suites ran. (1 ms total) +25: [==========] 9 tests from 2 test suites ran. (0 ms total) 25: [ PASSED ] 9 tests. -25/85 Test #25: DomDecTests ............................... Passed 0.01 sec +25/85 Test #25: DomDecTests ............................... Passed 0.05 sec test 26 Start 26: DomDecMpiTests @@ -112212,19 +112483,19 @@ 26: [----------] Global test environment set-up. 26: [----------] 4 tests from HaloExchangeTest 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (6 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (23 ms) 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (12 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (7 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (3 ms) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (7 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (6 ms) -26: [----------] 4 tests from HaloExchangeTest (29 ms total) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (43 ms) +26: [----------] 4 tests from HaloExchangeTest (83 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 4 tests from 1 test suite ran. (29 ms total) +26: [==========] 4 tests from 1 test suite ran. (83 ms total) 26: [ PASSED ] 4 tests. -26/85 Test #26: DomDecMpiTests ............................ Passed 0.09 sec +26/85 Test #26: DomDecMpiTests ............................ Passed 0.26 sec test 27 Start 27: EwaldUnitTests @@ -112250,9 +112521,9 @@ 27: 27: [----------] 108 tests from Pme_SplineAndSpreadTest 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (22 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline @@ -112262,13 +112533,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -112280,17 +112551,17 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (5 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread @@ -112298,11 +112569,11 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -112312,51 +112583,51 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (6 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (5 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (5 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -112368,15 +112639,15 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -112388,13 +112659,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (7 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread @@ -112404,15 +112675,15 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread @@ -112422,13 +112693,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (5 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -112438,34 +112709,34 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (11 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (10 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) -27: [----------] 108 tests from Pme_SplineAndSpreadTest (272 ms total) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (7 ms) +27: [----------] 108 tests from Pme_SplineAndSpreadTest (281 ms total) 27: 27: [----------] 64 tests from Pme_SolveTest 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -112481,7 +112752,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -112497,9 +112768,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112529,9 +112800,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (4 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112563,7 +112834,7 @@ 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (2 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112579,7 +112850,7 @@ 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112609,7 +112880,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -112625,9 +112896,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (4 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112657,9 +112928,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (4 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112675,7 +112946,7 @@ 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (8 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112721,10 +112992,10 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (13 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from Pme_SolveTest (42 ms total) +27: [----------] 64 tests from Pme_SolveTest (54 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -112772,7 +113043,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (8 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -112822,7 +113093,7 @@ 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (4 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (3 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112855,7 +113126,7 @@ 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (18 ms total) +27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (19 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -112871,7 +113142,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -112887,9 +113158,9 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (13 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (8 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (1 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112919,7 +113190,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (2 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -112935,9 +113206,9 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (4 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (8 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112951,9 +113222,9 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (1 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112967,9 +113238,9 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (4 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (1 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -112985,8 +113256,8 @@ 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (8 ms) -27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (30 ms total) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) +27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (40 ms total) 27: 27: [----------] 64 tests from PmeDiffEps_SolveTest 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -113018,9 +113289,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (9 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -113050,9 +113321,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (9 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -113084,7 +113355,7 @@ 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -113162,7 +113433,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (9 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -113212,7 +113483,7 @@ 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (4 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -113242,10 +113513,10 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from PmeDiffEps_SolveTest (29 ms total) +27: [----------] 64 tests from PmeDiffEps_SolveTest (67 ms total) 27: 27: [----------] 72 tests from Pme_GatherTest 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -113259,9 +113530,9 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (1 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (4 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms @@ -113277,7 +113548,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (8 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms @@ -113315,7 +113586,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms @@ -113335,7 +113606,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (8 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom @@ -113343,7 +113614,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (4 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms @@ -113355,7 +113626,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (1 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms @@ -113371,7 +113642,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (4 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (8 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom @@ -113392,7 +113663,7 @@ 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -27: [----------] 72 tests from Pme_GatherTest (36 ms total) +27: [----------] 72 tests from Pme_GatherTest (59 ms total) 27: 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -113402,64 +113673,64 @@ 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (7 ms) +27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (12 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (7 ms total) +27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (13 ms total) 27: 27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (7 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (15 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (6 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (4 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (11 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (4 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (4 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (14 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (7 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (5 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (10 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (9 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (17 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (7 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (12 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (6 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (13 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (5 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (7 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (6 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (14 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (13 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (4 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (75 ms total) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (13 ms) +27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (270 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 407 tests from 9 test suites ran. (514 ms total) +27: [==========] 407 tests from 9 test suites ran. (808 ms total) 27: [ PASSED ] 311 tests. 27: [ SKIPPED ] 96 tests, listed below: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -113558,7 +113829,7 @@ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -27/85 Test #27: EwaldUnitTests ............................ Passed 0.61 sec +27/85 Test #27: EwaldUnitTests ............................ Passed 1.05 sec test 28 Start 28: FFTUnitTests @@ -113569,50 +113840,50 @@ 28: [----------] Global test environment set-up. 28: [----------] 2 tests from ManyFFTTest 28: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (10 ms) +28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (24 ms) 28: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (33 ms) -28: [----------] 2 tests from ManyFFTTest (51 ms total) +28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (45 ms) +28: [----------] 2 tests from ManyFFTTest (79 ms total) 28: 28: [----------] 1 test from FFTTest 28: [ RUN ] FFTTest.Real2DLength18_15Test -28: [ OK ] FFTTest.Real2DLength18_15Test (10 ms) -28: [----------] 1 test from FFTTest (15 ms total) +28: [ OK ] FFTTest.Real2DLength18_15Test (12 ms) +28: [----------] 1 test from FFTTest (12 ms total) 28: 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (1 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (9 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (3 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (4 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (11 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (1 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (13 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (32 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (18 ms) -28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (46 ms total) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (46 ms) +28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (110 ms total) 28: 28: [----------] 2 tests from Works/ParameterizedFFTTest3D 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (2 ms) 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) 28: [----------] 2 tests from Works/ParameterizedFFTTest3D (3 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 15 tests from 4 test suites ran. (117 ms total) +28: [==========] 15 tests from 4 test suites ran. (206 ms total) 28: [ PASSED ] 15 tests. -28/85 Test #28: FFTUnitTests .............................. Passed 0.20 sec +28/85 Test #28: FFTUnitTests .............................. Passed 0.43 sec test 29 Start 29: GpuUtilsUnitTests @@ -113818,7 +114089,7 @@ 29: [----------] Global test environment tear-down 29: [==========] 64 tests from 22 test suites ran. (1 ms total) 29: [ PASSED ] 64 tests. -29/85 Test #29: GpuUtilsUnitTests ......................... Passed 0.08 sec +29/85 Test #29: GpuUtilsUnitTests ......................... Passed 0.16 sec test 30 Start 30: HardwareUnitTests @@ -113829,19 +114100,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 1 test from CpuInfoTest 30: [ RUN ] CpuInfoTest.SupportLevel -30: [ OK ] CpuInfoTest.SupportLevel (12 ms) -30: [----------] 1 test from CpuInfoTest (12 ms total) +30: [ OK ] CpuInfoTest.SupportLevel (49 ms) +30: [----------] 1 test from CpuInfoTest (50 ms total) 30: 30: [----------] 4 tests from HardwareTopologyTest 30: [ RUN ] HardwareTopologyTest.Execute -30: [ OK ] HardwareTopologyTest.Execute (36 ms) +30: [ OK ] HardwareTopologyTest.Execute (104 ms) 30: [ RUN ] HardwareTopologyTest.HwlocExecute -30: [ OK ] HardwareTopologyTest.HwlocExecute (45 ms) +30: [ OK ] HardwareTopologyTest.HwlocExecute (108 ms) 30: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (44 ms) +30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (80 ms) 30: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (47 ms) -30: [----------] 4 tests from HardwareTopologyTest (174 ms total) +30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (70 ms) +30: [----------] 4 tests from HardwareTopologyTest (363 ms total) 30: 30: [----------] 1 test from DevicesManagerTest 30: [ RUN ] DevicesManagerTest.Serialization @@ -113854,7 +114125,7 @@ 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (1 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 @@ -113865,18 +114136,18 @@ 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (9 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total) +30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (13 ms total) 30: 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (2 ms total) @@ -113884,22 +114155,22 @@ 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) +30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (11 ms total) 30: 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (2 ms total) +30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (6 ms) +30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (6 ms total) 30: 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 30: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (3 ms) -30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (3 ms total) +30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (7 ms) +30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (7 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 21 tests from 9 test suites ran. (206 ms total) +30: [==========] 21 tests from 9 test suites ran. (461 ms total) 30: [ PASSED ] 21 tests. -30/85 Test #30: HardwareUnitTests ......................... Passed 0.24 sec +30/85 Test #30: HardwareUnitTests ......................... Passed 0.50 sec test 31 Start 31: MathUnitTests @@ -113998,9 +114269,9 @@ 31: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (31 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (32 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (28 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (31 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -114009,7 +114280,7 @@ 31: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 31: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -31: [----------] 14 tests from DensitySimilarityTest (71 ms total) +31: [----------] 14 tests from DensitySimilarityTest (66 ms total) 31: 31: [----------] 6 tests from StructureSimilarityTest 31: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -114426,7 +114697,7 @@ 31: [ RUN ] PaddedVectorTest/5.DefaultConstructorWorks 31: [ OK ] PaddedVectorTest/5.DefaultConstructorWorks (0 ms) 31: [ RUN ] PaddedVectorTest/5.ResizeWorks -31: [ OK ] PaddedVectorTest/5.ResizeWorks (1 ms) +31: [ OK ] PaddedVectorTest/5.ResizeWorks (0 ms) 31: [ RUN ] PaddedVectorTest/5.ReserveWorks 31: [ OK ] PaddedVectorTest/5.ReserveWorks (0 ms) 31: [ RUN ] PaddedVectorTest/5.ReserveWorksTheSameAsNoReserve @@ -114445,7 +114716,7 @@ 31: [ OK ] PaddedVectorTest/5.CanMoveAssign (0 ms) 31: [ RUN ] PaddedVectorTest/5.CanSwap 31: [ OK ] PaddedVectorTest/5.CanSwap (0 ms) -31: [----------] 11 tests from PaddedVectorTest/5 (1 ms total) +31: [----------] 11 tests from PaddedVectorTest/5 (0 ms total) 31: 31: [----------] 11 tests from PaddedVectorTest/6, where TypeParam = gmx::Allocator 31: [ RUN ] PaddedVectorTest/6.DefaultConstructorWorks @@ -114631,9 +114902,9 @@ 31: [----------] 40 tests from RVecTest (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 304 tests from 38 test suites ran. (76 ms total) +31: [==========] 304 tests from 38 test suites ran. (71 ms total) 31: [ PASSED ] 304 tests. -31/85 Test #31: MathUnitTests ............................. Passed 0.12 sec +31/85 Test #31: MathUnitTests ............................. Passed 0.19 sec test 32 Start 32: MdrunUtilityUnitTests @@ -114659,7 +114930,7 @@ 32: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 32: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 32: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads -32: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (4 ms) +32: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) 32: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 32: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 32: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads @@ -114682,20 +114953,20 @@ 32: NOTE: Affinity setting failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (6 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (8 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (7 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -32: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (7 ms) +32: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 32: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 32: NOTE: Affinity setting for 1/2 threads failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -32: [----------] 17 tests from ThreadAffinityTest (28 ms total) +32: [----------] 17 tests from ThreadAffinityTest (12 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 2 test suites ran. (28 ms total) +32: [==========] 21 tests from 2 test suites ran. (13 ms total) 32: [ PASSED ] 21 tests. -32/85 Test #32: MdrunUtilityUnitTests ..................... Passed 0.05 sec +32/85 Test #32: MdrunUtilityUnitTests ..................... Passed 0.04 sec test 33 Start 33: MdrunUtilityMpiUnitTests @@ -114706,40 +114977,40 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from ThreadAffinityMultiRankTest 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (4 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (58 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (10 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (19 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (58 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (18 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (51 ms) +33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (9 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (71 ms) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (14 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (8 ms) -33: [----------] 6 tests from ThreadAffinityMultiRankTest (207 ms total) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (4 ms) +33: [----------] 6 tests from ThreadAffinityMultiRankTest (125 ms total) 33: 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (79 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (43 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (111 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (99 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (67 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (5 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (79 ms) -33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (487 ms total) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (2 ms) +33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (11 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 13 tests from 2 test suites ran. (695 ms total) +33: [==========] 13 tests from 2 test suites ran. (137 ms total) 33: [ PASSED ] 13 tests. -33/85 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.73 sec +33/85 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.30 sec test 34 Start 34: MDSpanTests @@ -114869,10 +115140,10 @@ 35: 35: [----------] 2 tests from CheckpointDataTest 35: [ RUN ] CheckpointDataTest.SingleDataTest -35: [ OK ] CheckpointDataTest.SingleDataTest (13 ms) +35: [ OK ] CheckpointDataTest.SingleDataTest (126 ms) 35: [ RUN ] CheckpointDataTest.MultiDataTest -35: [ OK ] CheckpointDataTest.MultiDataTest (66 ms) -35: [----------] 2 tests from CheckpointDataTest (80 ms total) +35: [ OK ] CheckpointDataTest.MultiDataTest (203 ms) +35: [----------] 2 tests from CheckpointDataTest (330 ms total) 35: 35: [----------] 7 tests from ForceBuffers 35: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -115025,7 +115296,7 @@ 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 35: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (6 ms total) +35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 35: 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 35: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -115061,9 +115332,9 @@ 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 97 tests from 7 test suites ran. (93 ms total) +35: [==========] 97 tests from 7 test suites ran. (333 ms total) 35: [ PASSED ] 97 tests. -35/85 Test #35: MdtypesUnitTest ........................... Passed 0.13 sec +35/85 Test #35: MdtypesUnitTest ........................... Passed 0.37 sec test 36 Start 36: OnlineHelpUnitTests @@ -115129,7 +115400,7 @@ 36: [----------] 11 tests from HelpWriterContextTest (1 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 4 test suites ran. (7 ms total) +36: [==========] 22 tests from 4 test suites ran. (2 ms total) 36: [ PASSED ] 22 tests. 36/85 Test #36: OnlineHelpUnitTests ....................... Passed 0.03 sec test 37 @@ -115151,7 +115422,7 @@ 37: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 37: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 37: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) -37: [----------] 5 tests from AbstractOptionStorageTest (4 ms total) +37: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) 37: 37: [----------] 10 tests from FileNameOptionTest 37: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension @@ -115414,12 +115685,12 @@ 37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsEnumOption 37: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -37: [----------] 7 tests from TreeValueSupportTest (0 ms total) +37: [----------] 7 tests from TreeValueSupportTest (1 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 111 tests from 18 test suites ran. (8 ms total) +37: [==========] 111 tests from 18 test suites ran. (5 ms total) 37: [ PASSED ] 111 tests. -37/85 Test #37: OptionsUnitTests .......................... Passed 0.06 sec +37/85 Test #37: OptionsUnitTests .......................... Passed 0.04 sec test 38 Start 38: PbcutilUnitTest @@ -115486,7 +115757,7 @@ 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (4 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 @@ -115515,12 +115786,12 @@ 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (9 ms total) +38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 37 tests from 5 test suites ran. (10 ms total) +38: [==========] 37 tests from 5 test suites ran. (7 ms total) 38: [ PASSED ] 37 tests. -38/85 Test #38: PbcutilUnitTest ........................... Passed 0.04 sec +38/85 Test #38: PbcutilUnitTest ........................... Passed 0.03 sec test 39 Start 39: RandomUnitTests @@ -115580,7 +115851,7 @@ 39: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.AltParam 39: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) -39: [----------] 6 tests from TabulatedNormalDistributionTest (1 ms total) +39: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 39: 39: [----------] 1 test from TabulatedNormalDistributionTableTest 39: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties @@ -115645,12 +115916,12 @@ 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) -39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (1 ms total) +39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 44 tests from 10 test suites ran. (9 ms total) +39: [==========] 44 tests from 10 test suites ran. (2 ms total) 39: [ PASSED ] 44 tests. -39/85 Test #39: RandomUnitTests ........................... Passed 0.04 sec +39/85 Test #39: RandomUnitTests ........................... Passed 0.03 sec test 40 Start 40: RestraintTests @@ -115667,7 +115938,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 1 test from 1 test suite ran. (0 ms total) 40: [ PASSED ] 1 test. -40/85 Test #40: RestraintTests ............................ Passed 0.01 sec +40/85 Test #40: RestraintTests ............................ Passed 0.02 sec test 41 Start 41: TableUnitTests @@ -115678,54 +115949,54 @@ 41: [----------] Global test environment set-up. 41: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 41: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 41: [ RUN ] SplineTableTest/0.Sinc 41: [ OK ] SplineTableTest/0.Sinc (0 ms) 41: [ RUN ] SplineTableTest/0.LJ12 -41: [ OK ] SplineTableTest/0.LJ12 (12 ms) +41: [ OK ] SplineTableTest/0.LJ12 (22 ms) 41: [ RUN ] SplineTableTest/0.PmeCorrection -41: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +41: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 41: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/0.TwoFunctions -41: [ OK ] SplineTableTest/0.TwoFunctions (19 ms) +41: [ OK ] SplineTableTest/0.TwoFunctions (35 ms) 41: [ RUN ] SplineTableTest/0.ThreeFunctions -41: [ OK ] SplineTableTest/0.ThreeFunctions (20 ms) +41: [ OK ] SplineTableTest/0.ThreeFunctions (38 ms) 41: [ RUN ] SplineTableTest/0.Simd -41: [ OK ] SplineTableTest/0.Simd (4 ms) +41: [ OK ] SplineTableTest/0.Simd (7 ms) 41: [ RUN ] SplineTableTest/0.SimdTwoFunctions -41: [ OK ] SplineTableTest/0.SimdTwoFunctions (20 ms) -41: [----------] 10 tests from SplineTableTest/0 (80 ms total) +41: [ OK ] SplineTableTest/0.SimdTwoFunctions (29 ms) +41: [----------] 10 tests from SplineTableTest/0 (137 ms total) 41: 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 41: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) +41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 41: [ RUN ] SplineTableTest/1.Sinc 41: [ OK ] SplineTableTest/1.Sinc (1 ms) 41: [ RUN ] SplineTableTest/1.LJ12 -41: [ OK ] SplineTableTest/1.LJ12 (28 ms) +41: [ OK ] SplineTableTest/1.LJ12 (41 ms) 41: [ RUN ] SplineTableTest/1.PmeCorrection -41: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) +41: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 41: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/1.TwoFunctions -41: [ OK ] SplineTableTest/1.TwoFunctions (54 ms) +41: [ OK ] SplineTableTest/1.TwoFunctions (91 ms) 41: [ RUN ] SplineTableTest/1.ThreeFunctions -41: [ OK ] SplineTableTest/1.ThreeFunctions (53 ms) +41: [ OK ] SplineTableTest/1.ThreeFunctions (105 ms) 41: [ RUN ] SplineTableTest/1.Simd -41: [ OK ] SplineTableTest/1.Simd (11 ms) +41: [ OK ] SplineTableTest/1.Simd (20 ms) 41: [ RUN ] SplineTableTest/1.SimdTwoFunctions -41: [ OK ] SplineTableTest/1.SimdTwoFunctions (47 ms) -41: [----------] 10 tests from SplineTableTest/1 (200 ms total) +41: [ OK ] SplineTableTest/1.SimdTwoFunctions (88 ms) +41: [----------] 10 tests from SplineTableTest/1 (352 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 20 tests from 2 test suites ran. (282 ms total) +41: [==========] 20 tests from 2 test suites ran. (489 ms total) 41: [ PASSED ] 20 tests. -41/85 Test #41: TableUnitTests ............................ Passed 0.30 sec +41/85 Test #41: TableUnitTests ............................ Passed 0.53 sec test 42 Start 42: TaskAssignmentUnitTests @@ -115747,9 +116018,9 @@ 42: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 3 tests from 2 test suites ran. (2 ms total) +42: [==========] 3 tests from 2 test suites ran. (0 ms total) 42: [ PASSED ] 3 tests. -42/85 Test #42: TaskAssignmentUnitTests ................... Passed 0.02 sec +42/85 Test #42: TaskAssignmentUnitTests ................... Passed 0.05 sec test 43 Start 43: GmxTimingTests @@ -115771,12 +116042,12 @@ 43: [ OK ] TimingTest.RunWallCycle (2 ms) 43: [ RUN ] TimingTest.RunWallCycleSub 43: [ OK ] TimingTest.RunWallCycleSub (0 ms) -43: [----------] 6 tests from TimingTest (5 ms total) +43: [----------] 6 tests from TimingTest (2 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 6 tests from 1 test suite ran. (6 ms total) +43: [==========] 6 tests from 1 test suite ran. (2 ms total) 43: [ PASSED ] 6 tests. -43/85 Test #43: GmxTimingTests ............................ Passed 0.02 sec +43/85 Test #43: GmxTimingTests ............................ Passed 0.04 sec test 44 Start 44: TopologyTest @@ -115816,7 +116087,7 @@ 44: [ OK ] InteractionListTest.CanAddListToOtherList (0 ms) 44: [ RUN ] InteractionListTest.ClearingWorks 44: [ OK ] InteractionListTest.ClearingWorks (0 ms) -44: [----------] 6 tests from InteractionListTest (1 ms total) +44: [----------] 6 tests from InteractionListTest (0 ms total) 44: 44: [----------] 3 tests from IndexTest 44: [ RUN ] IndexTest.AnalyseWorksDefaultGroups @@ -115830,7 +116101,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (4 ms) +44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (6 ms) 44: [ RUN ] IndexTest.WriteIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -115842,7 +116113,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteIndexWorks (3 ms) +44: [ OK ] IndexTest.WriteIndexWorks (5 ms) 44: [ RUN ] IndexTest.WriteAndReadIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -115854,8 +116125,8 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteAndReadIndexWorks (3 ms) -44: [----------] 3 tests from IndexTest (13 ms total) +44: [ OK ] IndexTest.WriteAndReadIndexWorks (4 ms) +44: [----------] 3 tests from IndexTest (16 ms total) 44: 44: [----------] 4 tests from MtopTest 44: [ RUN ] MtopTest.RangeBasedLoop @@ -115902,7 +116173,7 @@ 44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 44: [ RUN ] StringTableTest.CanCopyToLegacyTable 44: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -44: [----------] 13 tests from StringTableTest (4 ms total) +44: [----------] 13 tests from StringTableTest (2 ms total) 44: 44: [----------] 6 tests from LegacySymtabTest 44: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -115950,7 +116221,7 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 @@ -116004,7 +116275,7 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (2 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 @@ -116149,15 +116420,15 @@ 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (23 ms total) +44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (15 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 153 tests from 10 test suites ran. (48 ms total) +44: [==========] 153 tests from 10 test suites ran. (36 ms total) 44: [ PASSED ] 153 tests. 44: 44: YOU HAVE 1 DISABLED TEST 44: -44/85 Test #44: TopologyTest .............................. Passed 0.07 sec +44/85 Test #44: TopologyTest .............................. Passed 0.10 sec test 45 Start 45: PullTest @@ -116187,12 +116458,12 @@ 45: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 45: [ RUN ] PullTest.TransformationCoordDummyExpression 45: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -45: [----------] 10 tests from PullTest (2 ms total) +45: [----------] 10 tests from PullTest (0 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 10 tests from 1 test suite ran. (3 ms total) +45: [==========] 10 tests from 1 test suite ran. (0 ms total) 45: [ PASSED ] 10 tests. -45/85 Test #45: PullTest .................................. Passed 0.02 sec +45/85 Test #45: PullTest .................................. Passed 0.05 sec test 46 Start 46: SimdUnitTests @@ -116299,7 +116570,7 @@ 46: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 46: [ RUN ] SimdScalarTest.expandScalarsToTriplets 46: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) -46: [----------] 41 tests from SimdScalarTest (3 ms total) +46: [----------] 41 tests from SimdScalarTest (0 ms total) 46: 46: [----------] 8 tests from SimdScalarUtilTest 46: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose @@ -116589,39 +116860,39 @@ 46: [ RUN ] SimdMathTest.cbrt 46: [ OK ] SimdMathTest.cbrt (1 ms) 46: [ RUN ] SimdMathTest.invcbrt -46: [ OK ] SimdMathTest.invcbrt (2 ms) +46: [ OK ] SimdMathTest.invcbrt (4 ms) 46: [ RUN ] SimdMathTest.log2 46: [ OK ] SimdMathTest.log2 (0 ms) 46: [ RUN ] SimdMathTest.log 46: [ OK ] SimdMathTest.log (0 ms) 46: [ RUN ] SimdMathTest.exp2 -46: [ OK ] SimdMathTest.exp2 (2 ms) +46: [ OK ] SimdMathTest.exp2 (5 ms) 46: [ RUN ] SimdMathTest.exp2Unsafe 46: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 46: [ RUN ] SimdMathTest.exp -46: [ OK ] SimdMathTest.exp (2 ms) +46: [ OK ] SimdMathTest.exp (6 ms) 46: [ RUN ] SimdMathTest.expUnsafe -46: [ OK ] SimdMathTest.expUnsafe (0 ms) +46: [ OK ] SimdMathTest.expUnsafe (1 ms) 46: [ RUN ] SimdMathTest.pow 46: [ OK ] SimdMathTest.pow (0 ms) 46: [ RUN ] SimdMathTest.powUnsafe 46: [ OK ] SimdMathTest.powUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erf -46: [ OK ] SimdMathTest.erf (1 ms) +46: [ OK ] SimdMathTest.erf (2 ms) 46: [ RUN ] SimdMathTest.erfc 46: [ OK ] SimdMathTest.erfc (1 ms) 46: [ RUN ] SimdMathTest.sin -46: [ OK ] SimdMathTest.sin (1 ms) +46: [ OK ] SimdMathTest.sin (2 ms) 46: [ RUN ] SimdMathTest.cos -46: [ OK ] SimdMathTest.cos (1 ms) +46: [ OK ] SimdMathTest.cos (2 ms) 46: [ RUN ] SimdMathTest.tan -46: [ OK ] SimdMathTest.tan (1 ms) +46: [ OK ] SimdMathTest.tan (3 ms) 46: [ RUN ] SimdMathTest.asin -46: [ OK ] SimdMathTest.asin (0 ms) +46: [ OK ] SimdMathTest.asin (1 ms) 46: [ RUN ] SimdMathTest.acos -46: [ OK ] SimdMathTest.acos (0 ms) +46: [ OK ] SimdMathTest.acos (1 ms) 46: [ RUN ] SimdMathTest.atan -46: [ OK ] SimdMathTest.atan (0 ms) +46: [ OK ] SimdMathTest.atan (1 ms) 46: [ RUN ] SimdMathTest.atan2 46: [ OK ] SimdMathTest.atan2 (0 ms) 46: [ RUN ] SimdMathTest.pmeForceCorrection @@ -116647,40 +116918,40 @@ 46: [ RUN ] SimdMathTest.logSingleAccuracy 46: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracy -46: [ OK ] SimdMathTest.exp2SingleAccuracy (2 ms) +46: [ OK ] SimdMathTest.exp2SingleAccuracy (5 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 46: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracy -46: [ OK ] SimdMathTest.expSingleAccuracy (2 ms) +46: [ OK ] SimdMathTest.expSingleAccuracy (5 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe -46: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (1 ms) +46: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.powSingleAccuracy 46: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erfSingleAccuracy -46: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.erfcSingleAccuracy -46: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.sinSingleAccuracy -46: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.sinSingleAccuracy (2 ms) 46: [ RUN ] SimdMathTest.cosSingleAccuracy -46: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.cosSingleAccuracy (2 ms) 46: [ RUN ] SimdMathTest.tanSingleAccuracy -46: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.tanSingleAccuracy (2 ms) 46: [ RUN ] SimdMathTest.asinSingleAccuracy -46: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.asinSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.acosSingleAccuracy -46: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.acosSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.atanSingleAccuracy -46: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.atanSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.atan2SingleAccuracy 46: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy -46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -46: [----------] 56 tests from SimdMathTest (55 ms total) +46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (2 ms) +46: [----------] 56 tests from SimdMathTest (86 ms total) 46: 46: [----------] 1 test from EmptyArrayRefTest 46: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -116753,9 +117024,9 @@ 46: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 247 tests from 19 test suites ran. (61 ms total) +46: [==========] 247 tests from 19 test suites ran. (88 ms total) 46: [ PASSED ] 247 tests. -46/85 Test #46: SimdUnitTests ............................. Passed 0.08 sec +46/85 Test #46: SimdUnitTests ............................. Passed 0.14 sec test 47 Start 47: CompatibilityHelpersTests @@ -116801,9 +117072,9 @@ 47: [----------] 1 test from NotNull (0 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 9 tests from 6 test suites ran. (2 ms total) +47: [==========] 9 tests from 6 test suites ran. (0 ms total) 47: [ PASSED ] 9 tests. -47/85 Test #47: CompatibilityHelpersTests ................. Passed 0.02 sec +47/85 Test #47: CompatibilityHelpersTests ................. Passed 0.04 sec test 48 Start 48: GmxAnaTest @@ -116823,7 +117094,7 @@ 48: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) 48: [ RUN ] Entropy.QuasiHarmonic_200_Linear 48: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) -48: [----------] 5 tests from Entropy (1 ms total) +48: [----------] 5 tests from Entropy (0 ms total) 48: 48: [----------] 2 tests from GmxChiTest 48: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -116840,7 +117111,7 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithAll (950 ms) +48: [ OK ] GmxChiTest.gmxchiWorksWithAll (1174 ms) 48: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 48: Analyzing from residue 2 to residue 6 48: 5 residues with dihedrals found @@ -116855,8 +117126,8 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (464 ms) -48: [----------] 2 tests from GmxChiTest (1570 ms total) +48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (1371 ms) +48: [----------] 2 tests from GmxChiTest (2773 ms total) 48: 48: [----------] 10 tests from MindistTest 48: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -116870,7 +117141,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (10 ms) +48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (17 ms) 48: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -116894,7 +117165,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) +48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (10 ms) 48: [ RUN ] MindistTest.mindistPicksUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -116906,7 +117177,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) +48: [ OK ] MindistTest.mindistPicksUpContacts (2 ms) 48: [ RUN ] MindistTest.ngWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -116931,7 +117202,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.groupWorks (0 ms) +48: [ OK ] MindistTest.groupWorks (6 ms) 48: [ RUN ] MindistTest.maxDistWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -116943,7 +117214,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 2: 'atom3' 48: Selected 3: 'atoms12' -48: [ OK ] MindistTest.maxDistWorks (0 ms) +48: [ OK ] MindistTest.maxDistWorks (1 ms) 48: [ RUN ] MindistTest.noPbcWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -116955,7 +117226,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.noPbcWorks (0 ms) +48: [ OK ] MindistTest.noPbcWorks (9 ms) 48: [ RUN ] MindistTest.resPerTimeWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -116967,7 +117238,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.resPerTimeWorks (0 ms) +48: [ OK ] MindistTest.resPerTimeWorks (2 ms) 48: [ RUN ] MindistTest.matrixWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -116979,8 +117250,8 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 5: 'atoms123' 48: Special case: making distance matrix between all atoms in group atoms123 -48: [ OK ] MindistTest.matrixWorks (0 ms) -48: [----------] 10 tests from MindistTest (22 ms total) +48: [ OK ] MindistTest.matrixWorks (1 ms) +48: [----------] 10 tests from MindistTest (55 ms total) 48: 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -116990,14 +117261,14 @@ 48: Select a group: trr version: GMX_trn_file (single precision) 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (5 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (4 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -117013,7 +117284,7 @@ 48: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 48: Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (3 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -117050,7 +117321,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (4 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -117073,7 +117344,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (2 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (8 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -117121,7 +117392,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (2 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (4 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -117144,7 +117415,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (2 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (4 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -117167,13 +117438,13 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (2 ms) -48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (36 ms total) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (3 ms) +48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (43 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 29 tests from 4 test suites ran. (1631 ms total) +48: [==========] 29 tests from 4 test suites ran. (2872 ms total) 48: [ PASSED ] 29 tests. -48/85 Test #48: GmxAnaTest ................................ Passed 1.66 sec +48/85 Test #48: GmxAnaTest ................................ Passed 2.92 sec test 49 Start 49: GmxPreprocessTests @@ -117184,11 +117455,11 @@ 49: [----------] Global test environment set-up. 49: [----------] 4 tests from GenconfTest 49: [ RUN ] GenconfTest.nbox_Works -49: [ OK ] GenconfTest.nbox_Works (0 ms) +49: [ OK ] GenconfTest.nbox_Works (1 ms) 49: [ RUN ] GenconfTest.nbox_norenumber_Works 49: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 49: [ RUN ] GenconfTest.nbox_dist_Works -49: [ OK ] GenconfTest.nbox_dist_Works (0 ms) +49: [ OK ] GenconfTest.nbox_dist_Works (1 ms) 49: [ RUN ] GenconfTest.nbox_rot_Works 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 @@ -117203,7 +117474,7 @@ 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 49: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -49: [----------] 4 tests from GenconfTest (2 ms total) +49: [----------] 4 tests from GenconfTest (4 ms total) 49: 49: [----------] 2 tests from GenionTest 49: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -117253,7 +117524,7 @@ 49: Replacing solvent molecule 155 (atom 465) with CL 49: Replacing solvent molecule 99 (atom 297) with CL 49: -49: Setting the LD random seed to 1850670783 +49: Setting the LD random seed to -1283458379 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -117271,7 +117542,7 @@ 49: Will try to add 4 NA ions and 4 CL ions. 49: Select a continuous group of solvent molecules 49: Selected 1: 'Water' -49: [ OK ] GenionTest.HighConcentrationIonPlacement (392 ms) +49: [ OK ] GenionTest.HighConcentrationIonPlacement (851 ms) 49: [ RUN ] GenionTest.NoIonPlacement 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -117303,7 +117574,7 @@ 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 49: No ions to add, will just copy input configuration. -49: Setting the LD random seed to 888564254 +49: Setting the LD random seed to -2009744442 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -117318,8 +117589,8 @@ 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GenionTest.NoIonPlacement (334 ms) -49: [----------] 2 tests from GenionTest (726 ms total) +49: [ OK ] GenionTest.NoIonPlacement (883 ms) +49: [----------] 2 tests from GenionTest (1734 ms total) 49: 49: [----------] 1 test from GenRestrTest 49: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -117338,7 +117609,7 @@ 49: Select a group: Select group to position restrain 49: Selected 3: 'C-alpha' 49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) -49: [----------] 1 test from GenRestrTest (3 ms total) +49: [----------] 1 test from GenRestrTest (2 ms total) 49: 49: [----------] 9 tests from PreprocessingAtomTypesTest 49: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -117359,7 +117630,7 @@ 49: [ OK ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber (0 ms) 49: [ RUN ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber 49: [ OK ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber (0 ms) -49: [----------] 9 tests from PreprocessingAtomTypesTest (1 ms total) +49: [----------] 9 tests from PreprocessingAtomTypesTest (0 ms total) 49: 49: [----------] 10 tests from PreprocessingBondAtomTypeTest 49: [ RUN ] PreprocessingBondAtomTypeTest.EmptyOnCreate @@ -117407,7 +117678,7 @@ 49: 49: There were 2 NOTEs 49: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -49: Setting the LD random seed to 2133294647 +49: Setting the LD random seed to -1705509349 49: 49: Generated 10 of the 10 non-bonded parameter combinations 49: @@ -117415,7 +117686,7 @@ 49: 49: Excluding 0 bonded neighbours molecule type 'A' 49: -49: Setting gen_seed to -301990753 +49: Setting gen_seed to -1145182835 49: 49: Velocities were taken from a Maxwell distribution at 300 K 49: Analysing residue names: @@ -117431,8 +117702,8 @@ 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (5 ms) -49: [----------] 1 test from GromppDirectiveTest (5 ms total) +49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (7 ms) +49: [----------] 1 test from GromppDirectiveTest (7 ms total) 49: 49: [----------] 5 tests from InsertMoleculesTest 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -117465,7 +117736,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 49: 49: Output configuration contains 8 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (2 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (3 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 49: Initialising inter-atomic distances... 49: @@ -117531,7 +117802,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 49: 49: Output configuration contains 10 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (2 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -117566,7 +117837,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 49: 49: Output configuration contains 632 atoms in 212 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (5 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (7 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 49: Initialising inter-atomic distances... 49: @@ -117602,7 +117873,7 @@ 49: 49: Output configuration contains 6 atoms in 3 residues 49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (2 ms) -49: [----------] 5 tests from InsertMoleculesTest (14 ms total) +49: [----------] 5 tests from InsertMoleculesTest (18 ms total) 49: 49: [----------] 3 tests from MassRepartitioning 49: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -117635,34 +117906,34 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) +49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (4 ms) 49: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (18 ms) +49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (21 ms) 49: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) +49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (7 ms) 49: [ RUN ] GetIrTest.RejectsValueWithoutKey -49: [ OK ] GetIrTest.RejectsValueWithoutKey (13 ms) +49: [ OK ] GetIrTest.RejectsValueWithoutKey (35 ms) 49: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (6 ms) +49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (28 ms) 49: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) +49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (6 ms) 49: [ RUN ] GetIrTest.AcceptsEmptyLines 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) +49: [ OK ] GetIrTest.AcceptsEmptyLines (3 ms) 49: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -117673,7 +117944,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (5 ms) +49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (6 ms) 49: [ RUN ] GetIrTest.MtsCheckNstenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -117688,7 +117959,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) +49: [ OK ] GetIrTest.MtsCheckNstenergy (2 ms) 49: [ RUN ] GetIrTest.MtsCheckNstpcouple 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -117719,7 +117990,7 @@ 49: compressibility must be > 0 when using pressure coupling Berendsen 49: 49: -49: [ OK ] GetIrTest.MtsCheckNstpcouple (5 ms) +49: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) 49: [ RUN ] GetIrTest.MtsCheckNstdhdl 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -117739,46 +118010,46 @@ 49: Lambda state must be set, either with init-lambda-state or with 49: init-lambda 49: -49: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) +49: [ OK ] GetIrTest.MtsCheckNstdhdl (4 ms) 49: [ RUN ] GetIrTest.AcceptsElectricField 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricField (5 ms) +49: [ OK ] GetIrTest.AcceptsElectricField (6 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (3 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (7 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (8 ms) 49: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (5 ms) +49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (20 ms) 49: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) +49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (3 ms) 49: [ RUN ] GetIrTest.RejectsImplicitSolventYes -49: [ OK ] GetIrTest.RejectsImplicitSolventYes (5 ms) +49: [ OK ] GetIrTest.RejectsImplicitSolventYes (16 ms) 49: [ RUN ] GetIrTest.AcceptsMimic 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsMimic (2 ms) +49: [ OK ] GetIrTest.AcceptsMimic (3 ms) 49: [ RUN ] GetIrTest.AcceptsTransformationCoord 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -117792,7 +118063,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) +49: [ OK ] GetIrTest.AcceptsTransformationCoord (9 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -117815,7 +118086,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (6 ms) +49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (5 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -117827,7 +118098,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (5 ms) 49: [ RUN ] GetIrTest.MissingTransformationCoordExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -117839,15 +118110,15 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MissingTransformationCoordExpression (6 ms) +49: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (6 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (5 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (3 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (5 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (3 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -117857,7 +118128,7 @@ 49: potentials. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (3 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -117866,7 +118137,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -117875,7 +118146,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -117884,7 +118155,7 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (4 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -117893,12 +118164,12 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (5 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (5 ms) -49: [----------] 34 tests from GetIrTest (149 ms total) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms) +49: [----------] 34 tests from GetIrTest (251 ms total) 49: 49: [----------] 6 tests from SolvateTest 49: [ RUN ] SolvateTest.cs_box_Works @@ -117940,7 +118211,7 @@ 49: Density : 1056.36 (g/l) 49: Number of solvent molecules: 47 49: -49: [ OK ] SolvateTest.cs_box_Works (8 ms) +49: [ OK ] SolvateTest.cs_box_Works (6 ms) 49: [ RUN ] SolvateTest.cs_cp_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -117982,7 +118253,7 @@ 49: Density : 974.777 (g/l) 49: Number of solvent molecules: 886 49: -49: [ OK ] SolvateTest.cs_cp_Works (37 ms) +49: [ OK ] SolvateTest.cs_cp_Works (34 ms) 49: [ RUN ] SolvateTest.cs_cp_p_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -118026,7 +118297,7 @@ 49: 49: Processing topology 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -49: [ OK ] SolvateTest.cs_cp_p_Works (22 ms) +49: [ OK ] SolvateTest.cs_cp_p_Works (36 ms) 49: [ RUN ] SolvateTest.shell_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -118069,7 +118340,7 @@ 49: Density : 279.3 (g/l) 49: Number of solvent molecules: 252 49: -49: [ OK ] SolvateTest.shell_Works (16 ms) +49: [ OK ] SolvateTest.shell_Works (19 ms) 49: [ RUN ] SolvateTest.update_Topology_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -118115,7 +118386,7 @@ 49: Processing topology 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -49: [ OK ] SolvateTest.update_Topology_Works (154 ms) +49: [ OK ] SolvateTest.update_Topology_Works (135 ms) 49: [ RUN ] SolvateTest.cs_pdb_big_box_Works 49: Reading solvent configuration 49: @@ -118155,8 +118426,8 @@ 49: Density : 826.409 (g/l) 49: Number of solvent molecules: 221 49: -49: [ OK ] SolvateTest.cs_pdb_big_box_Works (11 ms) -49: [----------] 6 tests from SolvateTest (257 ms total) +49: [ OK ] SolvateTest.cs_pdb_big_box_Works (12 ms) +49: [----------] 6 tests from SolvateTest (243 ms total) 49: 49: [----------] 1 test from TopDirTests 49: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -118167,7 +118438,7 @@ 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (5 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (2 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 @@ -118175,7 +118446,7 @@ 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (5 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 @@ -118183,25 +118454,25 @@ 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (5 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) -49: [----------] 16 tests from CorrectVelocity/MaxwellTest (27 ms total) +49: [----------] 16 tests from CorrectVelocity/MaxwellTest (18 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 92 tests from 12 test suites ran. (1190 ms total) +49: [==========] 92 tests from 12 test suites ran. (2282 ms total) 49: [ PASSED ] 92 tests. -49/85 Test #49: GmxPreprocessTests ........................ Passed 1.22 sec +49/85 Test #49: GmxPreprocessTests ........................ Passed 2.32 sec test 50 Start 50: Pdb2gmx1Test @@ -118290,7 +118561,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (54 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (60 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -118373,7 +118644,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (53 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -118452,7 +118723,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (30 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -118533,7 +118804,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (85 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -118616,7 +118887,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (85 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (142 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -118699,7 +118970,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (58 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -118785,7 +119056,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (63 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -118867,7 +119138,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (56 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -118951,7 +119222,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119037,7 +119308,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (90 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (140 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119117,7 +119388,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (178 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119200,7 +119471,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (45 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (51 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119279,7 +119550,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119360,7 +119631,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (60 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119443,7 +119714,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (85 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (128 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119526,7 +119797,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (51 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119612,7 +119883,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (71 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119694,7 +119965,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (55 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119778,7 +120049,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (53 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119864,7 +120135,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (91 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (155 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -119944,7 +120215,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120027,7 +120298,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (63 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120106,7 +120377,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (60 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120187,7 +120458,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (59 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120270,7 +120541,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (83 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (134 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120353,7 +120624,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (67 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120439,7 +120710,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (35 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (73 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120521,7 +120792,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (73 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120605,7 +120876,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (72 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120691,13 +120962,13 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (93 ms) -50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1521 ms total) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (177 ms) +50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (2329 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 30 tests from 1 test suite ran. (1525 ms total) +50: [==========] 30 tests from 1 test suite ran. (2329 ms total) 50: [ PASSED ] 30 tests. -50/85 Test #50: Pdb2gmx1Test .............................. Passed 1.55 sec +50/85 Test #50: Pdb2gmx1Test .............................. Passed 2.37 sec test 51 Start 51: Pdb2gmx2Test @@ -120922,7 +121193,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (66 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -121141,7 +121412,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (59 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -121356,7 +121627,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (48 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -121573,7 +121844,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (36 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (49 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -121792,7 +122063,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -122011,7 +122282,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -122233,7 +122504,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (42 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (55 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -122451,7 +122722,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (53 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -122671,7 +122942,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (44 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (49 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -122893,7 +123164,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123109,7 +123380,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (55 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123328,7 +123599,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123543,7 +123814,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (45 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123760,7 +124031,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (52 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123979,7 +124250,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (106 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124198,7 +124469,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (61 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124420,7 +124691,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (62 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124638,7 +124909,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (56 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124858,7 +125129,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (51 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125080,8 +125351,8 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (66 ms) -51: [----------] 20 tests from G43a1/Pdb2gmxTest (898 ms total) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (100 ms) +51: [----------] 20 tests from G43a1/Pdb2gmxTest (1258 ms total) 51: 51: [----------] 20 tests from G53a6/Pdb2gmxTest 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -125309,7 +125580,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (59 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -125538,7 +125809,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -125763,7 +126034,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (37 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (62 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -125990,7 +126261,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (36 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (60 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -126219,7 +126490,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (68 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (104 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -126448,7 +126719,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (60 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -126680,7 +126951,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (64 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -126908,7 +127179,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (66 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127138,7 +127409,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (66 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127370,7 +127641,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (72 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (105 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127596,7 +127867,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (57 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127825,7 +128096,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (64 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128050,7 +128321,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (192 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (58 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128277,7 +128548,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (63 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (49 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128506,7 +128777,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (297 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (93 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128735,7 +129006,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (169 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (55 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128967,7 +129238,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (269 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129195,7 +129466,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (68 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (61 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129425,7 +129696,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (68 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (53 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129657,13 +129928,13 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (134 ms) -51: [----------] 20 tests from G53a6/Pdb2gmxTest (1815 ms total) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (91 ms) +51: [----------] 20 tests from G53a6/Pdb2gmxTest (1366 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 40 tests from 2 test suites ran. (2714 ms total) +51: [==========] 40 tests from 2 test suites ran. (2624 ms total) 51: [ PASSED ] 40 tests. -51/85 Test #51: Pdb2gmx2Test .............................. Passed 2.73 sec +51/85 Test #51: Pdb2gmx2Test .............................. Passed 2.66 sec test 52 Start 52: Pdb2gmx3Test @@ -129763,7 +130034,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (70 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (86 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -129857,7 +130128,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (77 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (74 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -129947,7 +130218,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (71 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (75 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -130039,7 +130310,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (66 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (60 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -130133,7 +130404,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (179 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (228 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -130227,7 +130498,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (80 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (122 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -130324,7 +130595,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (82 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (79 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -130417,7 +130688,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (77 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (76 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -130512,7 +130783,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (70 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (89 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -130609,8 +130880,8 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (142 ms) -52: [----------] 10 tests from Amber/Pdb2gmxTest (947 ms total) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (199 ms) +52: [----------] 10 tests from Amber/Pdb2gmxTest (1094 ms total) 52: 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest 52: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -130688,8 +130959,8 @@ 52: The Amber99sb-ildn force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (19 ms) -52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (20 ms total) +52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (36 ms) +52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (36 ms total) 52: 52: [----------] 12 tests from Charmm/Pdb2gmxTest 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -130789,7 +131060,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (68 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -130890,7 +131161,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (63 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -130987,7 +131258,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (58 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -131086,7 +131357,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (36 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -131187,7 +131458,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (91 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (124 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -131274,7 +131545,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (36 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (32 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -131375,7 +131646,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (72 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (59 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -131479,7 +131750,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (117 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -131579,7 +131850,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (54 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (79 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -131681,7 +131952,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (42 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -131785,7 +132056,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (100 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (144 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -131875,8 +132146,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (22 ms) -52: [----------] 12 tests from Charmm/Pdb2gmxTest (646 ms total) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (48 ms) +52: [----------] 12 tests from Charmm/Pdb2gmxTest (911 ms total) 52: 52: [----------] 8 tests from ChainSep/Pdb2gmxTest 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -131990,7 +132261,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (49 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (65 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -132184,7 +132455,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (34 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (73 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -132296,7 +132567,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (83 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (70 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -132490,7 +132761,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (46 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (59 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -132608,7 +132879,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (70 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (74 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -132846,7 +133117,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (70 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (58 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -132952,7 +133223,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (64 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (61 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -133103,8 +133374,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (50 ms) -52: [----------] 8 tests from ChainSep/Pdb2gmxTest (477 ms total) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (54 ms) +52: [----------] 8 tests from ChainSep/Pdb2gmxTest (521 ms total) 52: 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -133248,7 +133519,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (26 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (45 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -133390,7 +133661,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (24 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (47 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -133532,7 +133803,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (23 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (43 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -133674,8 +133945,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (25 ms) -52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (101 ms total) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (45 ms) +52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (181 ms total) 52: 52: [----------] 4 tests from Cyclic/Pdb2gmxTest 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -133932,7 +134203,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (309 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (557 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -134019,7 +134290,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (94 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (145 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -134199,7 +134470,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (666 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (771 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -134286,13 +134557,13 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (88 ms) -52: [----------] 4 tests from Cyclic/Pdb2gmxTest (1175 ms total) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (142 ms) +52: [----------] 4 tests from Cyclic/Pdb2gmxTest (1617 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 39 tests from 6 test suites ran. (3375 ms total) +52: [==========] 39 tests from 6 test suites ran. (4363 ms total) 52: [ PASSED ] 39 tests. -52/85 Test #52: Pdb2gmx3Test .............................. Passed 3.40 sec +52/85 Test #52: Pdb2gmx3Test .............................. Passed 4.41 sec test 53 Start 53: CorrelationsTest @@ -134303,26 +134574,26 @@ 53: [----------] Global test environment set-up. 53: [----------] 10 tests from AutocorrTest 53: [ RUN ] AutocorrTest.EacNormal -53: [ OK ] AutocorrTest.EacNormal (193 ms) +53: [ OK ] AutocorrTest.EacNormal (122 ms) 53: [ RUN ] AutocorrTest.EacNoNormalize -53: [ OK ] AutocorrTest.EacNoNormalize (109 ms) +53: [ OK ] AutocorrTest.EacNoNormalize (69 ms) 53: [ RUN ] AutocorrTest.EacCos -53: [ OK ] AutocorrTest.EacCos (258 ms) +53: [ OK ] AutocorrTest.EacCos (139 ms) 53: [ RUN ] AutocorrTest.EacVector -53: [ OK ] AutocorrTest.EacVector (395 ms) +53: [ OK ] AutocorrTest.EacVector (253 ms) 53: [ RUN ] AutocorrTest.EacRcross 53: [ OK ] AutocorrTest.EacRcross (1 ms) 53: [ RUN ] AutocorrTest.EacP0 -53: [ OK ] AutocorrTest.EacP0 (382 ms) +53: [ OK ] AutocorrTest.EacP0 (221 ms) 53: [ RUN ] AutocorrTest.EacP1 -53: [ OK ] AutocorrTest.EacP1 (340 ms) +53: [ OK ] AutocorrTest.EacP1 (217 ms) 53: [ RUN ] AutocorrTest.EacP2 -53: [ OK ] AutocorrTest.EacP2 (558 ms) +53: [ OK ] AutocorrTest.EacP2 (433 ms) 53: [ RUN ] AutocorrTest.EacP3 -53: [ OK ] AutocorrTest.EacP3 (2 ms) +53: [ OK ] AutocorrTest.EacP3 (3 ms) 53: [ RUN ] AutocorrTest.EacP4 -53: [ OK ] AutocorrTest.EacP4 (262 ms) -53: [----------] 10 tests from AutocorrTest (2522 ms total) +53: [ OK ] AutocorrTest.EacP4 (212 ms) +53: [----------] 10 tests from AutocorrTest (1676 ms total) 53: 53: [----------] 10 tests from ExpfitTest 53: [ RUN ] ExpfitTest.EffnEXP1 @@ -134330,22 +134601,22 @@ 53: [ RUN ] ExpfitTest.EffnEXP2 53: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 53: [ RUN ] ExpfitTest.EffnEXPEXP -53: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +53: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 53: [ RUN ] ExpfitTest.EffnEXP5 -53: [ OK ] ExpfitTest.EffnEXP5 (3 ms) +53: [ OK ] ExpfitTest.EffnEXP5 (23 ms) 53: [ RUN ] ExpfitTest.EffnEXP7 -53: [ OK ] ExpfitTest.EffnEXP7 (2 ms) +53: [ OK ] ExpfitTest.EffnEXP7 (27 ms) 53: [ RUN ] ExpfitTest.EffnEXP9 -53: [ OK ] ExpfitTest.EffnEXP9 (19 ms) +53: [ OK ] ExpfitTest.EffnEXP9 (44 ms) 53: [ RUN ] ExpfitTest.EffnERF -53: [ OK ] ExpfitTest.EffnERF (5 ms) +53: [ OK ] ExpfitTest.EffnERF (3 ms) 53: [ RUN ] ExpfitTest.EffnERREST -53: [ OK ] ExpfitTest.EffnERREST (1 ms) +53: [ OK ] ExpfitTest.EffnERREST (4 ms) 53: [ RUN ] ExpfitTest.EffnVAC -53: [ OK ] ExpfitTest.EffnVAC (14 ms) +53: [ OK ] ExpfitTest.EffnVAC (12 ms) 53: [ RUN ] ExpfitTest.EffnPRES -53: [ OK ] ExpfitTest.EffnPRES (19 ms) -53: [----------] 10 tests from ExpfitTest (74 ms total) +53: [ OK ] ExpfitTest.EffnPRES (33 ms) +53: [----------] 10 tests from ExpfitTest (152 ms total) 53: 53: [----------] 1 test from ManyAutocorrelationTest 53: [ RUN ] ManyAutocorrelationTest.Empty @@ -134353,9 +134624,9 @@ 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 21 tests from 3 test suites ran. (2610 ms total) +53: [==========] 21 tests from 3 test suites ran. (1849 ms total) 53: [ PASSED ] 21 tests. -53/85 Test #53: CorrelationsTest .......................... Passed 2.64 sec +53/85 Test #53: CorrelationsTest .......................... Passed 1.89 sec test 54 Start 54: AnalysisDataUnitTests @@ -134389,8 +134660,8 @@ 54: [ RUN ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData 54: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks -54: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) +54: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (1 ms) +54: [----------] 8 tests from AnalysisDataCommonTest/0 (4 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -134409,7 +134680,7 @@ 54: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/1 (5 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 54: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -134434,7 +134705,7 @@ 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (0 ms) +54: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (4 ms) 54: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly 54: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly @@ -134447,7 +134718,7 @@ 54: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/3 (8 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/3 (7 ms total) 54: 54: [----------] 4 tests from AnalysisArrayDataTest 54: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -134462,25 +134733,25 @@ 54: 54: [----------] 6 tests from AverageModuleTest 54: [ RUN ] AverageModuleTest.BasicTest -54: [ OK ] AverageModuleTest.BasicTest (0 ms) +54: [ OK ] AverageModuleTest.BasicTest (4 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipointData 54: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipleDataSets 54: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 54: [ RUN ] AverageModuleTest.HandlesDataSetAveraging -54: [ OK ] AverageModuleTest.HandlesDataSetAveraging (1 ms) +54: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeXAxis 54: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -54: [----------] 6 tests from AverageModuleTest (4 ms total) +54: [----------] 6 tests from AverageModuleTest (7 ms total) 54: 54: [----------] 2 tests from FrameAverageModuleTest 54: [ RUN ] FrameAverageModuleTest.BasicTest 54: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 54: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets -54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 2 tests from FrameAverageModuleTest (1 ms total) +54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (3 ms) +54: [----------] 2 tests from FrameAverageModuleTest (4 ms total) 54: 54: [----------] 7 tests from AnalysisHistogramSettingsTest 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -134504,16 +134775,16 @@ 54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -54: [----------] 2 tests from SimpleHistogramModuleTest (7 ms total) +54: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 54: 54: [----------] 3 tests from WeightedHistogramModuleTest 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms) 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (4 ms) 54: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) +54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) +54: [----------] 3 tests from WeightedHistogramModuleTest (7 ms total) 54: 54: [----------] 3 tests from BinAverageModuleTest 54: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -134526,14 +134797,14 @@ 54: 54: [----------] 4 tests from AbstractAverageHistogramTest 54: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly -54: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) +54: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (2 ms) 54: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 54: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -54: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) +54: [----------] 4 tests from AbstractAverageHistogramTest (5 ms total) 54: 54: [----------] 3 tests from LifetimeModuleTest 54: [ RUN ] LifetimeModuleTest.BasicTest @@ -134542,12 +134813,12 @@ 54: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 54: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from LifetimeModuleTest (4 ms total) +54: [----------] 3 tests from LifetimeModuleTest (1 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 69 tests from 14 test suites ran. (53 ms total) +54: [==========] 69 tests from 14 test suites ran. (49 ms total) 54: [ PASSED ] 69 tests. -54/85 Test #54: AnalysisDataUnitTests ..................... Passed 0.08 sec +54/85 Test #54: AnalysisDataUnitTests ..................... Passed 0.09 sec test 55 Start 55: CoordinateIOTests @@ -134568,8 +134839,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (12 ms) -55: [----------] 1 test from OutputSelectorDeathTest (12 ms total) +55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (28 ms) +55: [----------] 1 test from OutputSelectorDeathTest (28 ms total) 55: 55: [----------] 5 tests from TrajectoryFrameWriterTest 55: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -134583,7 +134854,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134595,7 +134866,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (14 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134607,7 +134878,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (5 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134629,10 +134900,10 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (7 ms) 55: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 55: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -55: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total) +55: [----------] 5 tests from TrajectoryFrameWriterTest (35 ms total) 55: 55: [----------] 5 tests from OutputAdapterContainer 55: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -134681,7 +134952,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) +55: [ OK ] SetAtomsTest.RemovesExistingAtoms (2 ms) 55: [ RUN ] SetAtomsTest.AddsNewAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134693,7 +134964,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.AddsNewAtoms (5 ms) +55: [ OK ] SetAtomsTest.AddsNewAtoms (14 ms) 55: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134705,7 +134976,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) +55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (3 ms) 55: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134717,7 +134988,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (5 ms) +55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) 55: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134729,15 +135000,15 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -55: [----------] 5 tests from SetAtomsTest (16 ms total) +55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (7 ms) +55: [----------] 5 tests from SetAtomsTest (29 ms total) 55: 55: [----------] 2 tests from SetBothTimeTest 55: [ RUN ] SetBothTimeTest.StartTimeZeroWorks -55: [ OK ] SetBothTimeTest.StartTimeZeroWorks (0 ms) +55: [ OK ] SetBothTimeTest.StartTimeZeroWorks (1 ms) 55: [ RUN ] SetBothTimeTest.SetStartTimeNonZeroWorks 55: [ OK ] SetBothTimeTest.SetStartTimeNonZeroWorks (0 ms) -55: [----------] 2 tests from SetBothTimeTest (0 ms total) +55: [----------] 2 tests from SetBothTimeTest (1 ms total) 55: 55: [----------] 2 tests from SetStartTimeTest 55: [ RUN ] SetStartTimeTest.WorksWithNonZeroStart @@ -134763,7 +135034,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134787,7 +135058,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134799,7 +135070,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (5 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (4 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134811,7 +135082,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134823,8 +135094,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (18 ms total) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms) +55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (19 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -134838,7 +135109,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (6 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134850,7 +135121,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (5 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134862,8 +135133,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (5 ms) -55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (9 ms total) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (2 ms) +55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (13 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -134896,7 +135167,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (7 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (8 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134962,8 +135233,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) -55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (26 ms total) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (6 ms) +55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (30 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -134977,7 +135248,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (3 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -134989,7 +135260,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (3 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135001,8 +135272,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (5 ms) -55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (9 ms total) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (3 ms) +55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (10 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -135025,7 +135296,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (4 ms) 55: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135037,7 +135308,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (3 ms) 55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (7 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles @@ -135063,7 +135334,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (2 ms) 55: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135075,8 +135346,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (5 ms) -55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (7 ms total) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (2 ms) +55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (4 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -135101,7 +135372,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (6 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135113,7 +135384,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (2 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135125,7 +135396,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (2 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135137,13 +135408,13 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (13 ms total) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (2 ms) +55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (14 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 67 tests from 20 test suites ran. (135 ms total) +55: [==========] 67 tests from 20 test suites ran. (196 ms total) 55: [ PASSED ] 67 tests. -55/85 Test #55: CoordinateIOTests ......................... Passed 0.16 sec +55/85 Test #55: CoordinateIOTests ......................... Passed 0.25 sec test 56 Start 56: TrajectoryAnalysisUnitTests @@ -135165,7 +135436,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesSimpleAngles (6 ms) +56: [ OK ] AngleModuleTest.ComputesSimpleAngles (3 ms) 56: [ RUN ] AngleModuleTest.ComputesDihedrals 56: Analyzed topology coordinates 56: @@ -135178,7 +135449,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +56: [ OK ] AngleModuleTest.ComputesDihedrals (11 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 56: Analyzed topology coordinates 56: @@ -135191,7 +135462,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (5 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (11 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 56: Analyzed topology coordinates 56: @@ -135204,7 +135475,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (4 ms) 56: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 56: Analyzed topology coordinates 56: @@ -135217,7 +135488,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (5 ms) +56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 56: Analyzed topology coordinates 56: @@ -135230,7 +135501,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 56: Reading frames from gro file 'Test system for different angles', 33 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -135245,7 +135516,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) +56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (20 ms) 56: [ RUN ] AngleModuleTest.ComputesMultipleAngles 56: Analyzed topology coordinates 56: @@ -135258,7 +135529,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesMultipleAngles (3 ms) 56: [ RUN ] AngleModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -135271,7 +135542,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesDynamicSelections (5 ms) +56: [ OK ] AngleModuleTest.HandlesDynamicSelections (11 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 56: Analyzed topology coordinates 56: @@ -135284,7 +135555,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (4 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 56: Analyzed topology coordinates 56: @@ -135297,8 +135568,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (6 ms) -56: [----------] 11 tests from AngleModuleTest (42 ms total) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (3 ms) +56: [----------] 11 tests from AngleModuleTest (79 ms total) 56: 56: [----------] 5 tests from ClustsizeTest 56: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -135309,7 +135580,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 2, cmax: 4, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (26 ms) 56: [ RUN ] ClustsizeTest.NoMolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 56: There is one group in the index @@ -135318,7 +135589,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 1, cmax: 6, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (6 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (95 ms) 56: [ RUN ] ClustsizeTest.MolDefaultCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -135327,7 +135598,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) +56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (180 ms) 56: [ RUN ] ClustsizeTest.MolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -135336,7 +135607,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 1, cmax: 6, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (2 ms) +56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (148 ms) 56: [ RUN ] ClustsizeTest.MolCSize 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -135345,8 +135616,8 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) -56: [----------] 5 tests from ClustsizeTest (17 ms total) +56: 50%100%[ OK ] ClustsizeTest.MolCSize (18 ms) +56: [----------] 5 tests from ClustsizeTest (469 ms total) 56: 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -135378,10 +135649,10 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (14 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) +56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (17 ms total) 56: 56: [----------] 4 tests from ConvertTrjModuleTest 56: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -135389,28 +135660,28 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (10 ms) +56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (21 ms) 56: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (9 ms) +56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (19 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (3 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -56: [----------] 4 tests from ConvertTrjModuleTest (23 ms total) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (3 ms) +56: [----------] 4 tests from ConvertTrjModuleTest (47 ms total) 56: 56: [----------] 6 tests from DistanceModuleTest 56: [ RUN ] DistanceModuleTest.ComputesDistances @@ -135429,7 +135700,7 @@ 56: Number of samples: 5 56: Average distance: 1.43246 nm 56: Standard deviation: 0.96700 nm -56: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) +56: [ OK ] DistanceModuleTest.ComputesDistances (3 ms) 56: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 56: Analyzed topology coordinates 56: @@ -135450,7 +135721,7 @@ 56: Number of samples: 4 56: Average distance: 1.81066 nm 56: Standard deviation: 0.79289 nm -56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) +56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (5 ms) 56: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -135467,7 +135738,7 @@ 56: Number of samples: 3 56: Average distance: 1.72076 nm 56: Standard deviation: 1.24839 nm -56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) +56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (5 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 56: Analyzed topology coordinates 56: @@ -135484,7 +135755,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (13 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 56: Analyzed topology coordinates 56: @@ -135501,7 +135772,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (5 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (12 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 56: Analyzed topology coordinates 56: @@ -135518,8 +135789,8 @@ 56: Number of samples: 10 56: Average distance: 1.82913 nm 56: Standard deviation: 0.78478 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) -56: [----------] 6 tests from DistanceModuleTest (27 ms total) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (12 ms) +56: [----------] 6 tests from DistanceModuleTest (56 ms total) 56: 56: [----------] 2 tests from ExtractClusterModuleTest 56: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -135527,13 +135798,13 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) +56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (5 ms) 56: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) -56: [----------] 2 tests from ExtractClusterModuleTest (5 ms total) +56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (3 ms) +56: [----------] 2 tests from ExtractClusterModuleTest (9 ms total) 56: 56: [----------] 2 tests from FreeVolumeModuleTest 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -135599,7 +135870,7 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 56: Fractional free volume 0.194 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (78 ms) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (124 ms) 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -135653,8 +135924,8 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 56: Fractional free volume 0.200 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (80 ms) -56: [----------] 2 tests from FreeVolumeModuleTest (159 ms total) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (119 ms) +56: [----------] 2 tests from FreeVolumeModuleTest (244 ms total) 56: 56: [----------] 12 tests from MsdModuleTest 56: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -135670,7 +135941,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) +56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (5 ms) 56: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -135698,7 +135969,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (6 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -135712,7 +135983,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (2 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (3 ms) 56: [ RUN ] MsdModuleTest.roundingFail 56: Reading frame 0 time 0.000 Reading frame 1 time 0.001 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -135724,7 +135995,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.roundingFail (1 ms) +56: [ OK ] MsdModuleTest.roundingFail (2 ms) 56: [ RUN ] MsdModuleTest.multipleGroupsWork 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -135762,7 +136033,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -203428869 +56: Setting the LD random seed to 1071509502 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -135789,7 +136060,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.multipleGroupsWork (28 ms) +56: [ OK ] MsdModuleTest.multipleGroupsWork (82 ms) 56: [ RUN ] MsdModuleTest.trestartLessThanDt 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -135827,7 +136098,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -80740450 +56: Setting the LD random seed to -34349061 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -135854,7 +136125,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.trestartLessThanDt (26 ms) +56: [ OK ] MsdModuleTest.trestartLessThanDt (85 ms) 56: [ RUN ] MsdModuleTest.trestartGreaterThanDt 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -135892,7 +136163,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -1093927949 +56: Setting the LD random seed to -117441625 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -135919,7 +136190,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.trestartGreaterThanDt (25 ms) +56: [ OK ] MsdModuleTest.trestartGreaterThanDt (84 ms) 56: [ RUN ] MsdModuleTest.molTest 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -135957,7 +136228,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -176794634 +56: Setting the LD random seed to -1210061129 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -135984,7 +136255,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.molTest (25 ms) +56: [ OK ] MsdModuleTest.molTest (90 ms) 56: [ RUN ] MsdModuleTest.beginFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -136022,7 +136293,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -1880524811 +56: Setting the LD random seed to -11525 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -136049,7 +136320,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.beginFit (24 ms) +56: [ OK ] MsdModuleTest.beginFit (80 ms) 56: [ RUN ] MsdModuleTest.endFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -136087,7 +136358,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -2359618 +56: Setting the LD random seed to 2067527671 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -136114,7 +136385,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.endFit (25 ms) +56: [ OK ] MsdModuleTest.endFit (75 ms) 56: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -136155,7 +136426,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -1682448549 +56: Setting the LD random seed to 2012083647 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -136182,8 +136453,8 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (25 ms) -56: [----------] 12 tests from MsdModuleTest (195 ms total) +56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (49 ms) +56: [----------] 12 tests from MsdModuleTest (571 ms total) 56: 56: [----------] 9 tests from PairDistanceModuleTest 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -136198,7 +136469,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (3 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 56: Analyzed topology coordinates 56: @@ -136211,7 +136482,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (7 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -136224,7 +136495,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (6 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 56: Analyzed topology coordinates 56: @@ -136237,7 +136508,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -136250,7 +136521,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (5 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -136263,7 +136534,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (2 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -136276,7 +136547,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (7 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (8 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 56: Analyzed topology coordinates 56: @@ -136289,7 +136560,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (5 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 56: Analyzed topology coordinates 56: @@ -136302,8 +136573,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (2 ms) -56: [----------] 9 tests from PairDistanceModuleTest (24 ms total) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (6 ms) +56: [----------] 9 tests from PairDistanceModuleTest (48 ms total) 56: 56: [----------] 5 tests from RdfModuleTest 56: [ RUN ] RdfModuleTest.BasicTest @@ -136318,12 +136589,12 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.BasicTest (41 ms) +56: [ OK ] RdfModuleTest.BasicTest (38 ms) 56: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (38 ms) +56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (28 ms) 56: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 56: Analyzed topology coordinates 56: @@ -136336,7 +136607,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (39 ms) +56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (32 ms) 56: [ RUN ] RdfModuleTest.CalculatesSurf 56: Analyzed topology coordinates 56: @@ -136349,7 +136620,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesSurf (19 ms) +56: [ OK ] RdfModuleTest.CalculatesSurf (16 ms) 56: [ RUN ] RdfModuleTest.CalculatesXY 56: Analyzed topology coordinates 56: @@ -136362,8 +136633,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesXY (27 ms) -56: [----------] 5 tests from RdfModuleTest (168 ms total) +56: [ OK ] RdfModuleTest.CalculatesXY (39 ms) +56: [----------] 5 tests from RdfModuleTest (155 ms total) 56: 56: [----------] 5 tests from SasaModuleTest 56: [ RUN ] SasaModuleTest.BasicTest @@ -136408,7 +136679,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.BasicTest (9 ms) +56: [ OK ] SasaModuleTest.BasicTest (19 ms) 56: [ RUN ] SasaModuleTest.HandlesSelectedResidues 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -136451,7 +136722,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesSelectedResidues (5 ms) +56: [ OK ] SasaModuleTest.HandlesSelectedResidues (13 ms) 56: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -136494,7 +136765,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (4 ms) +56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (8 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -136537,7 +136808,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (7 ms) +56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (14 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -136580,8 +136851,8 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (6 ms) -56: [----------] 5 tests from SasaModuleTest (35 ms total) +56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (10 ms) +56: [----------] 5 tests from SasaModuleTest (67 ms total) 56: 56: [----------] 8 tests from SelectModuleTest 56: [ RUN ] SelectModuleTest.BasicTest @@ -136598,7 +136869,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.BasicTest (3 ms) +56: [ OK ] SelectModuleTest.BasicTest (17 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -136613,7 +136884,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (4 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -136628,7 +136899,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (3 ms) 56: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -136643,7 +136914,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) +56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (4 ms) 56: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -136658,7 +136929,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) +56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (3 ms) 56: [ RUN ] SelectModuleTest.NormalizesSizes 56: Analyzed topology coordinates 56: @@ -136671,7 +136942,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) +56: [ OK ] SelectModuleTest.NormalizesSizes (12 ms) 56: [ RUN ] SelectModuleTest.WritesResidueNumbers 56: Analyzed topology coordinates 56: @@ -136684,7 +136955,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +56: [ OK ] SelectModuleTest.WritesResidueNumbers (7 ms) 56: [ RUN ] SelectModuleTest.WritesResidueIndices 56: Analyzed topology coordinates 56: @@ -136697,14 +136968,14 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -56: [----------] 8 tests from SelectModuleTest (20 ms total) +56: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) +56: [----------] 8 tests from SelectModuleTest (57 ms total) 56: 56: [----------] 10 tests from SurfaceAreaTest 56: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 56: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) +56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (1 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 56: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints12 @@ -136712,16 +136983,16 @@ 56: [ RUN ] SurfaceAreaTest.SurfacePoints32 56: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints42 -56: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints42 (1 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints122 -56: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints122 (1 ms) 56: [ RUN ] SurfaceAreaTest.Computes100Points 56: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (2 ms) -56: [----------] 10 tests from SurfaceAreaTest (10 ms total) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (5 ms) +56: [----------] 10 tests from SurfaceAreaTest (15 ms total) 56: 56: [----------] 4 tests from TopologyInformation 56: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -136737,7 +137008,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) +56: [ OK ] TopologyInformation.WorksWithGroFile (2 ms) 56: [ RUN ] TopologyInformation.WorksWithPdbFile 56: 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136749,7 +137020,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) +56: [ OK ] TopologyInformation.WorksWithPdbFile (4 ms) 56: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -136783,7 +137054,7 @@ 56: There were 4 NOTEs 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -56: Setting the LD random seed to -277365202 +56: Setting the LD random seed to -310919553 56: 56: Generated 330891 of the 330891 non-bonded parameter combinations 56: @@ -136795,8 +137066,8 @@ 56: Analysing Protein... 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (456 ms) -56: [----------] 4 tests from TopologyInformation (460 ms total) +56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (1441 ms) +56: [----------] 4 tests from TopologyInformation (1448 ms total) 56: 56: [----------] 4 tests from TrajectoryModuleTest 56: [ RUN ] TrajectoryModuleTest.BasicTest @@ -136813,7 +137084,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) +56: [ OK ] TrajectoryModuleTest.BasicTest (20 ms) 56: [ RUN ] TrajectoryModuleTest.PlotsXOnly 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -136828,7 +137099,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.PlotsXOnly (2 ms) +56: [ OK ] TrajectoryModuleTest.PlotsXOnly (8 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -136843,7 +137114,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) +56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (16 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoForces 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -136858,8 +137129,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) -56: [----------] 4 tests from TrajectoryModuleTest (10 ms total) +56: [ OK ] TrajectoryModuleTest.HandlesNoForces (15 ms) +56: [----------] 4 tests from TrajectoryModuleTest (60 ms total) 56: 56: [----------] 5 tests from UnionFinderTest 56: [ RUN ] UnionFinderTest.WorksEmpty @@ -136904,7 +137175,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -136929,7 +137200,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -136954,7 +137225,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -136979,7 +137250,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137004,7 +137275,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137029,7 +137300,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137054,7 +137325,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137079,7 +137350,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137104,7 +137375,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (77 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137129,7 +137400,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (54 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (93 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137154,7 +137425,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (60 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (81 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137179,7 +137450,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (54 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (82 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137204,7 +137475,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (88 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137229,7 +137500,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (83 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137254,7 +137525,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (80 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137279,7 +137550,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (86 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137304,7 +137575,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (86 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137329,7 +137600,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (123 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137354,7 +137625,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (126 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137379,7 +137650,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (112 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137404,7 +137675,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (56 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137429,7 +137700,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (90 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (49 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137454,7 +137725,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137479,7 +137750,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (56 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (58 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -137502,7 +137773,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (78 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (60 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -137525,7 +137796,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (75 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (54 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -137548,7 +137819,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (72 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (57 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -137571,7 +137842,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (71 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (63 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -137594,7 +137865,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (54 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -137617,7 +137888,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (57 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -137640,7 +137911,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -137663,7 +137934,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (53 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137688,7 +137959,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137713,7 +137984,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137738,7 +138009,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137763,7 +138034,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137788,7 +138059,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137813,7 +138084,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137838,7 +138109,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -137886,7 +138157,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -137909,7 +138180,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -137932,7 +138203,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -137955,7 +138226,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -137978,7 +138249,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -138001,7 +138272,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -138024,7 +138295,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -138047,7 +138318,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -138070,7 +138341,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -138093,7 +138364,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -138116,7 +138387,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -138139,7 +138410,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -138162,7 +138433,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -138185,7 +138456,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -138208,7 +138479,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -138231,7 +138502,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138256,7 +138527,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (71 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (60 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138281,7 +138552,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (54 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (91 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138306,7 +138577,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (54 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138331,7 +138602,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (58 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138356,7 +138627,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (54 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (115 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138381,7 +138652,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (75 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (89 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138406,7 +138677,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (73 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138431,7 +138702,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (75 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138456,7 +138727,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (55 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138481,7 +138752,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (56 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (59 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138506,7 +138777,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (53 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138531,7 +138802,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (61 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138556,7 +138827,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (57 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138581,7 +138852,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (62 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138606,7 +138877,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (75 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138631,7 +138902,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (55 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (96 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -138654,7 +138925,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (53 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -138677,7 +138948,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (60 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -138700,7 +138971,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -138723,7 +138994,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -138746,7 +139017,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -138769,7 +139040,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -138792,7 +139063,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (99 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -138815,7 +139086,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138840,7 +139111,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (55 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138865,7 +139136,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (49 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138890,7 +139161,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (52 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138915,7 +139186,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (53 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138940,7 +139211,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (54 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138965,7 +139236,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (57 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138990,7 +139261,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (75 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139015,7 +139286,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (144 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139040,7 +139311,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (92 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139065,7 +139336,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (101 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139090,7 +139361,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (57 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139115,7 +139386,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (55 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139140,7 +139411,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139165,7 +139436,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139190,7 +139461,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139215,7 +139486,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139240,7 +139511,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139265,7 +139536,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139290,7 +139561,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139315,7 +139586,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139340,7 +139611,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139365,7 +139636,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139390,7 +139661,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139415,7 +139686,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (54 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139440,7 +139711,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139465,7 +139736,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139490,7 +139761,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (52 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139515,7 +139786,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (55 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139540,7 +139811,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139565,7 +139836,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (52 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139590,7 +139861,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (57 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139615,7 +139886,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139640,7 +139911,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139665,7 +139936,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139690,7 +139961,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139715,7 +139986,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139740,7 +140011,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139765,7 +140036,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139790,7 +140061,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139815,7 +140086,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139840,7 +140111,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (155 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139865,7 +140136,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (87 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139890,7 +140161,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (77 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (85 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139915,7 +140186,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (89 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (83 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139940,7 +140211,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (96 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (154 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139965,7 +140236,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (85 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (155 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139990,7 +140261,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (97 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (115 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140015,7 +140286,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (81 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (146 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140040,7 +140311,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140065,7 +140336,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140090,7 +140361,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140115,7 +140386,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140140,7 +140411,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140165,7 +140436,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140190,7 +140461,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140215,7 +140486,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140240,7 +140511,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140265,7 +140536,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140290,7 +140561,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140315,7 +140586,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140340,7 +140611,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140365,7 +140636,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140390,7 +140661,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (55 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140415,7 +140686,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140440,7 +140711,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140465,7 +140736,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140490,7 +140761,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140515,7 +140786,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140540,7 +140811,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140565,7 +140836,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140590,7 +140861,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140615,7 +140886,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140665,7 +140936,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140715,7 +140986,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140740,7 +141011,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140765,7 +141036,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140815,8 +141086,8 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (31 ms) -56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (5436 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (32 ms) +56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (8036 ms total) 56: 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -140841,7 +141112,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (61 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (63 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -140887,7 +141158,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (60 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (65 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -140910,7 +141181,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (72 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (64 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -140933,7 +141204,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (82 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (64 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -140956,7 +141227,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (65 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (63 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -140979,7 +141250,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (64 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (68 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -141002,7 +141273,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (65 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (60 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -141048,7 +141319,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -141071,7 +141342,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -141117,7 +141388,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -141140,7 +141411,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -141186,7 +141457,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (89 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -141209,7 +141480,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -141232,7 +141503,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -141255,7 +141526,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -141278,7 +141549,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -141324,7 +141595,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -141347,7 +141618,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -141370,8 +141641,8 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (17 ms) -56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (926 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (16 ms) +56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (816 ms total) 56: 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -141423,7 +141694,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141448,7 +141719,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141473,7 +141744,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141498,7 +141769,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141523,7 +141794,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141548,7 +141819,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141573,7 +141844,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141598,7 +141869,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141623,7 +141894,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (52 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141648,7 +141919,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (55 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141673,7 +141944,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (55 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -141696,7 +141967,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (76 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -141719,7 +141990,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (71 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -141742,7 +142013,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (67 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -141765,7 +142036,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (73 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141790,7 +142061,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141815,7 +142086,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141840,7 +142111,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141865,7 +142136,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -141888,7 +142159,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -141911,7 +142182,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -141934,7 +142205,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -141957,7 +142228,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -141980,7 +142251,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -142003,7 +142274,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -142026,7 +142297,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -142049,7 +142320,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142074,7 +142345,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (103 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142099,7 +142370,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (84 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142124,7 +142395,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (85 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142149,7 +142420,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (91 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142174,7 +142445,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (64 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142199,7 +142470,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (64 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142224,7 +142495,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (62 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142249,7 +142520,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (60 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -142272,7 +142543,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -142295,7 +142566,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -142318,7 +142589,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -142341,7 +142612,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142366,7 +142637,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (65 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142391,7 +142662,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (65 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142416,7 +142687,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142441,7 +142712,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142466,7 +142737,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142491,7 +142762,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142541,7 +142812,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142566,7 +142837,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142591,7 +142862,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142616,7 +142887,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142641,7 +142912,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142666,7 +142937,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142691,7 +142962,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142716,7 +142987,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142741,7 +143012,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142766,7 +143037,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142791,7 +143062,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142816,7 +143087,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142841,7 +143112,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142866,7 +143137,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (125 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (110 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142891,7 +143162,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (81 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (106 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142916,7 +143187,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (139 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (108 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142941,7 +143212,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (93 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (102 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142966,7 +143237,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142991,7 +143262,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143016,7 +143287,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143041,7 +143312,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143066,7 +143337,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143091,7 +143362,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (28 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143116,7 +143387,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143141,7 +143412,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143166,7 +143437,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143191,7 +143462,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143216,7 +143487,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143241,7 +143512,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143266,7 +143537,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (55 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143291,7 +143562,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (55 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143316,7 +143587,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143341,8 +143612,8 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (61 ms) -56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (3359 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (41 ms) +56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (2449 ms total) 56: 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -143367,7 +143638,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (130 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (88 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -143390,7 +143661,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (80 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (91 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -143413,7 +143684,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (64 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (89 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -143436,7 +143707,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (67 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (89 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143459,7 +143730,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143482,7 +143753,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143505,7 +143776,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -143528,7 +143799,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (28 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143551,7 +143822,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143574,7 +143845,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143597,7 +143868,7 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -143620,8 +143891,8 @@ 56: Biopolymers 22 (1983) pp. 2577-2637 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (18 ms) -56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (511 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (24 ms) +56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (575 ms total) 56: 56: [----------] 3 tests from GyrateTests/GyrateModuleTest 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -143629,20 +143900,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (7 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (11 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (7 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (11 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (7 ms) -56: [----------] 3 tests from GyrateTests/GyrateModuleTest (23 ms total) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (13 ms) +56: [----------] 3 tests from GyrateTests/GyrateModuleTest (35 ms total) 56: 56: [----------] 6 tests from HBondTests/HbondModuleTest 56: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -143651,21 +143922,21 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/0 (12 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/0 (19 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/1 (9 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/1 (22 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/2 (99 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/2 (100 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/3 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -143673,22 +143944,22 @@ 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 56: Merging hbonds with Acceptor and Donor swapped -56: [ OK ] HBondTests/HbondModuleTest.Works/3 (121 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/3 (111 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/4 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/4 (112 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/4 (103 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/5 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/5 (105 ms) -56: [----------] 6 tests from HBondTests/HbondModuleTest (527 ms total) +56: [ OK ] HBondTests/HbondModuleTest.Works/5 (108 ms) +56: [----------] 6 tests from HBondTests/HbondModuleTest (531 ms total) 56: 56: [----------] 4 tests from MoleculeTests/ScatteringModule 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -143743,7 +144014,7 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (477 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (664 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -143796,13 +144067,13 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (115 ms) -56: [----------] 4 tests from MoleculeTests/ScatteringModule (630 ms total) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (127 ms) +56: [----------] 4 tests from MoleculeTests/ScatteringModule (831 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 386 tests from 24 test suites ran. (12624 ms total) +56: [==========] 386 tests from 24 test suites ran. (16625 ms total) 56: [ PASSED ] 386 tests. -56/85 Test #56: TrajectoryAnalysisUnitTests ............... Passed 12.68 sec +56/85 Test #56: TrajectoryAnalysisUnitTests ............... Passed 16.71 sec test 57 Start 57: EnergyAnalysisUnitTests @@ -143828,7 +144099,7 @@ 57: 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg 57: [ OK ] DhdlTest.ExtractDhdl (16 ms) -57: [----------] 1 test from DhdlTest (16 ms total) +57: [----------] 1 test from DhdlTest (19 ms total) 57: 57: [----------] 1 test from OriresTest 57: [ RUN ] OriresTest.ExtractOrires @@ -143839,8 +144110,8 @@ 57: End your selection with 0 57: Selecting all 7 orientation restraints 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -57: [ OK ] OriresTest.ExtractOrires (18 ms) -57: [----------] 1 test from OriresTest (18 ms total) +57: [ OK ] OriresTest.ExtractOrires (16 ms) +57: [----------] 1 test from OriresTest (17 ms total) 57: 57: [----------] 5 tests from EnergyTest 57: [ RUN ] EnergyTest.ExtractEnergy @@ -143871,7 +144142,7 @@ 57: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -57: [ OK ] EnergyTest.ExtractEnergy (2 ms) +57: [ OK ] EnergyTest.ExtractEnergy (3 ms) 57: [ RUN ] EnergyTest.ExtractEnergyByNumber 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -143900,7 +144171,7 @@ 57: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Pres. DC -268.49 3 8.52175 13.2804 (bar) -57: [ OK ] EnergyTest.ExtractEnergyByNumber (6 ms) +57: [ OK ] EnergyTest.ExtractEnergyByNumber (4 ms) 57: [ RUN ] EnergyTest.ExtractEnergyMixed 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -143930,7 +144201,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 57: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -57: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) +57: [ OK ] EnergyTest.ExtractEnergyMixed (3 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -143957,7 +144228,7 @@ 57: Energy Average Err.Est. RMSD Tot-Drift 57: ------------------------------------------------------------------------------- 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -57: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (4 ms) +57: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (6 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -143985,8 +144256,8 @@ 57: ------------------------------------------------------------------------------- 57: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -57: [----------] 5 tests from EnergyTest (16 ms total) +57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (1 ms) +57: [----------] 5 tests from EnergyTest (19 ms total) 57: 57: [----------] 2 tests from ViscosityTest 57: [ RUN ] ViscosityTest.EinsteinViscosity @@ -144012,7 +144283,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosity (169 ms) +57: [ OK ] ViscosityTest.EinsteinViscosity (302 ms) 57: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 57: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -144036,13 +144307,13 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (238 ms) -57: [----------] 2 tests from ViscosityTest (408 ms total) +57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (218 ms) +57: [----------] 2 tests from ViscosityTest (521 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 11 tests from 5 test suites ran. (460 ms total) +57: [==========] 11 tests from 5 test suites ran. (577 ms total) 57: [ PASSED ] 11 tests. -57/85 Test #57: EnergyAnalysisUnitTests ................... Passed 0.49 sec +57/85 Test #57: EnergyAnalysisUnitTests ................... Passed 0.64 sec test 58 Start 58: ToolUnitTests @@ -144082,7 +144353,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to 1337456503 +58: Setting the LD random seed to -302124161 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -144110,7 +144381,7 @@ 58: comm-mode = Linear 58: nstcomm = 100 58: bd-fric = 0 -58: ld-seed = 1337456503 +58: ld-seed = -302124161 58: emtol = 10 58: emstep = 0.01 58: niter = 20 @@ -147011,21 +147282,21 @@ 58: Compressed X: 156 (total 156 atoms) 58: Or. Res. Fit: 156 (total 156 atoms) 58: QMMM : 156 (total 156 atoms) -58: [ OK ] DumpTest.WorksWithTpr (72 ms) +58: [ OK ] DumpTest.WorksWithTpr (70 ms) 58: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) -58: [----------] 2 tests from DumpTest (75 ms total) +58: [----------] 2 tests from DumpTest (73 ms total) 58: 58: [----------] 3 tests from HelpwritingTest 58: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -58: [ OK ] HelpwritingTest.ConvertTprWritesHelp (16 ms) +58: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) 58: [ RUN ] HelpwritingTest.DumpWritesHelp -58: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) +58: [ OK ] HelpwritingTest.DumpWritesHelp (12 ms) 58: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 58: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -58: [----------] 3 tests from HelpwritingTest (17 ms total) +58: [----------] 3 tests from HelpwritingTest (13 ms total) 58: 58: [----------] 5 tests from GmxMakeNdx 58: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -147055,7 +147326,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (11 ms) +58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (10 ms) 58: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -147089,7 +147360,7 @@ 58: Merged two groups with OR: 22 10 -> 22 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (13 ms) 58: [ RUN ] GmxMakeNdx.HandlesNotProtein 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -147104,7 +147375,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) +58: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -147139,7 +147410,7 @@ 58: Group is empty 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) +58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (1 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -147158,7 +147429,7 @@ 58: 58: > 58: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (1 ms) -58: [----------] 5 tests from GmxMakeNdx (14 ms total) +58: [----------] 5 tests from GmxMakeNdx (40 ms total) 58: 58: [----------] 4 tests from ReportMethodsTest 58: @@ -147191,7 +147462,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to 1541226495 +58: Setting the LD random seed to -1210351761 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -147223,7 +147494,7 @@ 58: with a cut-off of 1 nm. 58: A single cut-off of 1.1 nm was used for Van der Waals interactions. 58: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -58: [----------] 4 tests from ReportMethodsTest (3 ms total) +58: [----------] 4 tests from ReportMethodsTest (1 ms total) 58: 58: [----------] 4 tests from ConvertTprTest 58: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -147262,7 +147533,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -58: Setting the LD random seed to -60301962 +58: Setting the LD random seed to -272644477 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -147310,7 +147581,7 @@ 58: Run end step 200000 58: Run end time 200 ps 58: -58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (480 ms) +58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (1003 ms) 58: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -147345,7 +147616,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -58: Setting the LD random seed to -420638753 +58: Setting the LD random seed to -209264657 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -147375,7 +147646,7 @@ 58: Run end step 100000 58: Run end time 100 ps 58: -58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (414 ms) +58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (579 ms) 58: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -147411,7 +147682,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 58: Setting nsteps to 102 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -58: Setting the LD random seed to 1677479903 +58: Setting the LD random seed to -1162741777 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -147440,7 +147711,7 @@ 58: Run end step 102 58: Run end time 0.102 ps 58: -58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (344 ms) +58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (587 ms) 58: [ RUN ] ConvertTprTest.generateVelocitiesTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -147475,7 +147746,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) -58: Setting the LD random seed to 1071644140 +58: Setting the LD random seed to -1141708856 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -147487,8 +147758,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] ConvertTprTest.generateVelocitiesTest (364 ms) -58: [----------] 4 tests from ConvertTprTest (1606 ms total) +58: [ OK ] ConvertTprTest.generateVelocitiesTest (698 ms) +58: [----------] 4 tests from ConvertTprTest (2868 ms total) 58: 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -147505,7 +147776,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (2 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -147552,7 +147823,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (2 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -147569,7 +147840,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -147583,7 +147854,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (2 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -147613,7 +147884,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -147627,7 +147898,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (1 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -147644,7 +147915,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (1 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -147661,7 +147932,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (1 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -147675,8 +147946,8 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (1 ms) -58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (16 ms total) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) +58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (15 ms total) 58: 58: [----------] 30 tests from Works/TrjconvDumpTest 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -147688,7 +147959,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -147698,7 +147969,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -147709,7 +147980,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -147720,7 +147991,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (2 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -147731,7 +148002,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (6 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -147755,7 +148026,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -147768,7 +148039,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -147781,7 +148052,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -147794,7 +148065,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (2 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -147804,7 +148075,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -147814,7 +148085,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -147825,7 +148096,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -147836,7 +148107,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -147847,7 +148118,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -147861,7 +148132,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -147875,7 +148146,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -147890,7 +148161,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (2 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -147905,7 +148176,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -147920,7 +148191,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -147974,7 +148245,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -148042,12 +148313,12 @@ 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -58: [----------] 30 tests from Works/TrjconvDumpTest (45 ms total) +58: [----------] 30 tests from Works/TrjconvDumpTest (24 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 60 tests from 7 test suites ran. (2669 ms total) +58: [==========] 60 tests from 7 test suites ran. (5740 ms total) 58: [ PASSED ] 60 tests. -58/85 Test #58: ToolUnitTests ............................. Passed 2.70 sec +58/85 Test #58: ToolUnitTests ............................. Passed 5.82 sec test 59 Start 59: FileIOTests @@ -148108,7 +148379,7 @@ 59: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 59: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) -59: [----------] 4 tests from MrcDensityMap (1 ms total) +59: [----------] 4 tests from MrcDensityMap (2 ms total) 59: 59: [----------] 8 tests from MrcDensityMapHeaderTest 59: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -148127,7 +148398,7 @@ 59: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 59: [ RUN ] MrcDensityMapHeaderTest.IsSane 59: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) -59: [----------] 8 tests from MrcDensityMapHeaderTest (1 ms total) +59: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) 59: 59: [----------] 10 tests from ReadTest 59: [ RUN ] ReadTest.get_eint_ReadsInteger @@ -148180,7 +148451,7 @@ 59: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 59: [ RUN ] ReadTest.setStringEntry_ReturnsCorrectString 59: [ OK ] ReadTest.setStringEntry_ReturnsCorrectString (0 ms) -59: [----------] 10 tests from ReadTest (1 ms total) +59: [----------] 10 tests from ReadTest (0 ms total) 59: 59: [----------] 3 tests from TimeControlTest 59: [ RUN ] TimeControlTest.UnSetHasNoValue @@ -148210,7 +148481,7 @@ 59: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) 59: [ RUN ] XvgioTest.readXvgDeprecatedWorks 59: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) -59: [----------] 4 tests from XvgioTest (1 ms total) +59: [----------] 4 tests from XvgioTest (0 ms total) 59: 59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 @@ -148221,7 +148492,7 @@ 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total) +59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 59: 59: [----------] 360 tests from FileTypeMatch/FileTypeTest 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -148944,7 +149215,7 @@ 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -59: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) +59: [----------] 360 tests from FileTypeMatch/FileTypeTest (3 ms total) 59: 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -148955,10 +149226,10 @@ 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) +59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 413 tests from 15 test suites ran. (17 ms total) +59: [==========] 413 tests from 15 test suites ran. (14 ms total) 59: [ PASSED ] 413 tests. 59/85 Test #59: FileIOTests ............................... Passed 0.06 sec test 60 @@ -149005,7 +149276,7 @@ 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -60: [----------] 15 tests from IndexBlockTest (3 ms total) +60: [----------] 15 tests from IndexBlockTest (2 ms total) 60: 60: [----------] 11 tests from IndexMapTest 60: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -149030,7 +149301,7 @@ 60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 60: [ RUN ] IndexMapTest.HandlesMultipleRequests 60: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -60: [----------] 11 tests from IndexMapTest (3 ms total) +60: [----------] 11 tests from IndexMapTest (2 ms total) 60: 60: [----------] 3 tests from IndexGroupsAndNamesTest 60: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -149043,23 +149314,23 @@ 60: 60: [----------] 15 tests from NeighborhoodSearchTest 60: [ RUN ] NeighborhoodSearchTest.SimpleSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSearch (13 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearch (20 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (14 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (20 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchBox 60: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (10 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (4 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (3 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 60: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (33 ms) +60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (50 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 60: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -149069,10 +149340,10 @@ 60: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 60: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (4 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -60: [----------] 15 tests from NeighborhoodSearchTest (85 ms total) +60: [----------] 15 tests from NeighborhoodSearchTest (121 ms total) 60: 60: [----------] 13 tests from PositionCalculationTest 60: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -149101,7 +149372,7 @@ 60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -60: [----------] 13 tests from PositionCalculationTest (5 ms total) +60: [----------] 13 tests from PositionCalculationTest (4 ms total) 60: 60: [----------] 33 tests from SelectionCollectionTest 60: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -149170,7 +149441,7 @@ 60: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 60: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 60: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -60: [----------] 33 tests from SelectionCollectionTest (16 ms total) +60: [----------] 33 tests from SelectionCollectionTest (14 ms total) 60: 60: [----------] 14 tests from SelectionCollectionInteractiveTest 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -149237,7 +149508,7 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesResname 60: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName @@ -149251,23 +149522,23 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections @@ -149293,7 +149564,7 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 60: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame @@ -149313,13 +149584,13 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis @@ -149344,7 +149615,7 @@ 60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -60: [----------] 70 tests from SelectionCollectionDataTest (65 ms total) +60: [----------] 70 tests from SelectionCollectionDataTest (71 ms total) 60: 60: [----------] 17 tests from SelectionOptionTest 60: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -149381,7 +149652,7 @@ 60: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 60: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -60: [----------] 17 tests from SelectionOptionTest (7 ms total) +60: [----------] 17 tests from SelectionOptionTest (5 ms total) 60: 60: [----------] 9 tests from SelectionFileOptionTest 60: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -149405,9 +149676,9 @@ 60: [----------] 9 tests from SelectionFileOptionTest (3 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 201 tests from 11 test suites ran. (201 ms total) +60: [==========] 201 tests from 11 test suites ran. (232 ms total) 60: [ PASSED ] 201 tests. -60/85 Test #60: SelectionUnitTests ........................ Passed 0.22 sec +60/85 Test #60: SelectionUnitTests ........................ Passed 0.26 sec test 61 Start 61: MdrunOutputTests @@ -149418,8 +149689,8 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from MdrunTest 61: [ RUN ] MdrunTest.WritesHelp -61: [ OK ] MdrunTest.WritesHelp (58 ms) -61: [----------] 1 test from MdrunTest (58 ms total) +61: [ OK ] MdrunTest.WritesHelp (158 ms) +61: [----------] 1 test from MdrunTest (158 ms total) 61: 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -149439,7 +149710,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -149452,7 +149723,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -1140984995 +61: Setting the LD random seed to -290476121 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -149473,9 +149744,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.033 0.017 199.3 +61: Time: 0.092 0.046 199.6 61: (ns/day) (hour/ns) -61: Performance: 10.354 2.318 +61: Performance: 3.729 6.436 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -149490,7 +149761,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (25 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (81 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -149508,7 +149779,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -149521,7 +149792,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to 1539784430 +61: Setting the LD random seed to 1472017887 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -149541,10 +149812,12 @@ 61: 61: Writing final coordinates. 61: +61: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.027 0.013 199.4 +61: Time: 0.060 0.030 199.5 61: (ns/day) (hour/ns) -61: Performance: 12.849 1.868 +61: Performance: 5.701 4.210 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -149559,7 +149832,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (26 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (38 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -149577,7 +149850,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -149590,7 +149863,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -1619526241 +61: Setting the LD random seed to -134676481 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -149611,9 +149884,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.028 0.014 199.4 +61: Time: 0.045 0.023 199.2 61: (ns/day) (hour/ns) -61: Performance: 12.236 1.961 +61: Performance: 7.650 3.137 61: Reading frame 0 time 0.000 61: # Atoms 3 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -149628,8 +149901,8 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (24 ms) -61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (76 ms total) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (35 ms) +61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (155 ms total) 61: 61: [----------] 2 tests from Argon12/OutputFiles 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -149651,7 +149924,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -149680,11 +149953,13 @@ 61: 61: Writing final coordinates. 61: +61: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.045 0.023 199.6 +61: Time: 0.048 0.024 199.4 61: (ns/day) (hour/ns) -61: Performance: 64.794 0.370 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (28 ms) +61: Performance: 61.010 0.393 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (32 ms) 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -149704,7 +149979,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -149734,11 +150009,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.037 0.018 199.6 +61: Time: 0.060 0.030 199.7 61: (ns/day) (hour/ns) -61: Performance: 79.456 0.302 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (29 ms) -61: [----------] 2 tests from Argon12/OutputFiles (60 ms total) +61: Performance: 48.716 0.493 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (36 ms) +61: [----------] 2 tests from Argon12/OutputFiles (69 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/Trajectories 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -149751,7 +150026,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -149765,7 +150040,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -1358998273 +61: Setting the LD random seed to 1053130622 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -149786,10 +150061,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.040 0.020 199.5 +61: Time: 0.054 0.027 199.4 61: (ns/day) (hour/ns) -61: Performance: 30.446 0.788 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (33 ms) +61: Performance: 22.543 1.065 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (42 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -149800,7 +150075,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -149814,7 +150089,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -1476501507 +61: Setting the LD random seed to -536873217 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -149835,10 +150110,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.040 0.020 199.3 +61: Time: 0.041 0.020 199.0 61: (ns/day) (hour/ns) -61: Performance: 30.314 0.792 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (34 ms) +61: Performance: 29.549 0.812 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (32 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -149849,7 +150124,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -149863,7 +150138,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -72352534 +61: Setting the LD random seed to -134520857 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -149883,12 +150158,14 @@ 61: 61: Writing final coordinates. 61: +61: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.039 0.020 199.4 +61: Time: 0.068 0.034 199.5 61: (ns/day) (hour/ns) -61: Performance: 30.817 0.779 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (35 ms) -61: [----------] 3 tests from MdrunCanWrite/Trajectories (104 ms total) +61: Performance: 17.790 1.349 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (47 ms) +61: [----------] 3 tests from MdrunCanWrite/Trajectories (122 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -149901,7 +150178,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -149915,7 +150192,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -414280 +61: Setting the LD random seed to -16842897 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -149936,10 +150213,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.018 0.009 198.9 +61: Time: 0.039 0.019 199.1 61: (ns/day) (hour/ns) -61: Performance: 28.765 0.834 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (15 ms) +61: Performance: 13.387 1.793 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (48 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 61: 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -149958,7 +150235,7 @@ 61: There was 1 NOTE 61: 61: There was 1 WARNING -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -149972,7 +150249,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -1074829431 +61: Setting the LD random seed to -48326681 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -149993,10 +150270,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.026 0.013 199.1 +61: Time: 0.038 0.019 199.2 61: (ns/day) (hour/ns) -61: Performance: 19.599 1.225 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (24 ms) +61: Performance: 13.416 1.789 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (30 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -150007,7 +150284,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -150021,7 +150298,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -1092452625 +61: Setting the LD random seed to -167926129 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -150041,17 +150318,19 @@ 61: 61: Writing final coordinates. 61: +61: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.034 0.017 199.4 +61: Time: 0.044 0.022 199.0 61: (ns/day) (hour/ns) -61: Performance: 15.115 1.588 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (27 ms) -61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (67 ms total) +61: Performance: 11.695 2.052 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (37 ms) +61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (117 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (584 ms total) +61: [==========] 12 tests from 5 test suites ran. (1234 ms total) 61: [ PASSED ] 12 tests. -61/85 Test #61: MdrunOutputTests .......................... Passed 0.60 sec +61/85 Test #61: MdrunOutputTests .......................... Passed 1.27 sec test 62 Start 62: MdrunModulesTests @@ -150064,7 +150343,7 @@ 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -150089,18 +150368,18 @@ 62: Maximum force = 4.50998690851897e+03 on atom 3 62: Norm of force = 1.68168494163492e+03 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1811414654 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1275077543 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (9 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (13 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -150125,7 +150404,7 @@ 62: Maximum force = 7.39548334240075e+03 on atom 2 62: Norm of force = 2.78250777177324e+03 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -153616521 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1084919942 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -150136,11 +150415,11 @@ 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (18 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (10 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Overriding nsteps with value passed on the command line: 4 steps 62: @@ -150167,22 +150446,22 @@ 62: Maximum force = 7.47247842297766e+03 on atom 2 62: Norm of force = 2.77579925913607e+03 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -409288741 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -42541358 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (13 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (15 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (14 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (11 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -150207,18 +150486,18 @@ 62: Maximum force = 4.50998690851897e+03 on atom 3 62: Norm of force = 1.68168494163492e+03 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -562040129 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2095043519 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (17 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (12 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -150243,23 +150522,23 @@ 62: Maximum force = 6.78276504921089e+03 on atom 2 62: Norm of force = 1.96088640980697e+03 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -579880521 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1342176511 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (23 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (10 ms) 62: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: Setting the LD random seed to -356532481 +62: Setting the LD random seed to -168165793 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' -62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (11 ms) +62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (16 ms) 62: [ RUN ] DensityFittingTest.CheckpointWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -150274,7 +150553,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -150287,7 +150566,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'Argon' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to 2077588467 +62: Setting the LD random seed to -687866881 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -150306,10 +150585,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.031 0.016 199.2 +62: Time: 0.033 0.017 198.8 62: (ns/day) (hour/ns) -62: Performance: 16.415 1.462 -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Performance: 15.646 1.534 +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 62: Can not increase nstlist because an NVE ensemble is used @@ -150328,12 +150607,12 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.021 0.011 199.1 +62: Time: 0.039 0.020 199.1 62: (ns/day) (hour/ns) -62: Performance: 40.272 0.596 +62: Performance: 22.091 1.086 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (59 ms) -62: [----------] 9 tests from DensityFittingTest (180 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (49 ms) +62: [----------] 9 tests from DensityFittingTest (151 ms total) 62: 62: [----------] 4 tests from MimicTest 62: [ RUN ] MimicTest.OneQuantumMol @@ -150358,7 +150637,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -150374,15 +150653,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 20 % of the run time was spent in pair search, +62: NOTE: 18 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 181.3 +62: Time: 0.001 0.000 187.1 62: (ns/day) (hour/ns) -62: Performance: 328.250 0.073 +62: Performance: 179.756 0.134 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -637872549 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -345112601 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -150391,7 +150670,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.OneQuantumMol (5 ms) +62: [ OK ] MimicTest.OneQuantumMol (10 ms) 62: [ RUN ] MimicTest.AllQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -150414,7 +150693,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -150430,15 +150709,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 36 % of the run time was spent in pair search, +62: NOTE: 19 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 190.0 +62: Time: 0.001 0.000 186.8 62: (ns/day) (hour/ns) -62: Performance: 284.449 0.084 +62: Performance: 231.854 0.104 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1445068873 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1977281471 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -150447,7 +150726,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.AllQuantumMol (10 ms) +62: [ OK ] MimicTest.AllQuantumMol (7 ms) 62: [ RUN ] MimicTest.TwoQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -150470,7 +150749,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -150486,15 +150765,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 39 % of the run time was spent in pair search, +62: NOTE: 23 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 190.0 +62: Time: 0.001 0.000 180.9 62: (ns/day) (hour/ns) -62: Performance: 287.381 0.084 +62: Performance: 226.069 0.106 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -274231681 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -554713105 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -150503,7 +150782,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.TwoQuantumMol (11 ms) +62: [ OK ] MimicTest.TwoQuantumMol (7 ms) 62: [ RUN ] MimicTest.BondCuts 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -150526,7 +150805,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -150542,12 +150821,15 @@ 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: +62: NOTE: 16 % of the run time was spent in pair search, +62: you might want to increase nstlist (this has no effect on accuracy) +62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.002 0.001 196.8 +62: Time: 0.001 0.001 188.5 62: (ns/day) (hour/ns) -62: Performance: 89.656 0.268 +62: Performance: 129.563 0.185 62: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -537028099 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2141186039 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -150564,8 +150846,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.BondCuts (37 ms) -62: [----------] 4 tests from MimicTest (65 ms total) +62: [ OK ] MimicTest.BondCuts (26 ms) +62: [----------] 4 tests from MimicTest (52 ms total) 62: 62: [----------] 2 tests from WithIntegrator/ImdTest 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -150587,7 +150869,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Changing nstlist from 10 to 20, rlist from 1.079 to 1.193 62: @@ -150604,11 +150886,11 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 39013. +62: IMD: Listening for IMD connection on port 42059. 62: IMD: -imdwait not set, starting simulation. 62: starting mdrun 'Glycine' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -679510017 +62: Setting the LD random seed to -8193 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -150629,10 +150911,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.019 0.010 198.6 +62: Time: 0.041 0.021 199.2 62: (ns/day) (hour/ns) -62: Performance: 53.769 0.446 -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (127 ms) +62: Performance: 24.942 0.962 +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (158 ms) 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -150651,7 +150933,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -150666,7 +150948,7 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 47423. +62: IMD: Listening for IMD connection on port 40311. 62: IMD: -imdwait not set, starting simulation. 62: 62: Steepest Descents: @@ -150680,9 +150962,9 @@ 62: 62: Steepest Descents did not converge to Fmax < 10 in 3 steps. 62: Potential Energy = 1.19770464690297e+03 -62: Maximum force = 1.77948604657897e+04 on atom 9 -62: Norm of force = 7.87328617833981e+03 -62: Setting the LD random seed to 1046179773 +62: Maximum force = 1.77948604657896e+04 on atom 9 +62: Norm of force = 7.87328617833980e+03 +62: Setting the LD random seed to -266245 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -150691,13 +150973,13 @@ 62: Excluding 3 bonded neighbours molecule type 'Glycine' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (117 ms) -62: [----------] 2 tests from WithIntegrator/ImdTest (245 ms total) +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (144 ms) +62: [----------] 2 tests from WithIntegrator/ImdTest (302 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 15 tests from 3 test suites ran. (664 ms total) +62: [==========] 15 tests from 3 test suites ran. (894 ms total) 62: [ PASSED ] 15 tests. -62/85 Test #62: MdrunModulesTests ......................... Passed 0.69 sec +62/85 Test #62: MdrunModulesTests ......................... Passed 0.92 sec test 63 Start 63: MdrunIOTests @@ -150728,7 +151010,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1191182344 +63: Setting the LD random seed to -851941830 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -150745,7 +151027,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.EmptyMdpFileWorks (5 ms) +63: [ OK ] GromppTest.EmptyMdpFileWorks (8 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorks 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -150773,7 +151055,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 1536557055 +63: Setting the LD random seed to -674965569 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -150790,7 +151072,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorks (5 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -150824,7 +151106,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1091076141 +63: Setting the LD random seed to -1899085874 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -150841,9 +151123,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (7 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (5 ms) 63: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -63: Setting the LD random seed to -629284891 +63: Setting the LD random seed to 2129544918 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -150860,7 +151142,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (11 ms) +63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (8 ms) 63: [ RUN ] GromppTest.HandlesMaxwarn 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -150884,7 +151166,7 @@ 63: There were 2 NOTEs 63: 63: There was 1 WARNING -63: Setting the LD random seed to -1074935842 +63: Setting the LD random seed to 2078274767 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -150901,7 +151183,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.HandlesMaxwarn (3 ms) +63: [ OK ] GromppTest.HandlesMaxwarn (5 ms) 63: [ RUN ] GromppTest.MaxwarnShouldBePositive 63: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 63: [ RUN ] GromppTest.ValidTransformationCoord @@ -150932,7 +151214,7 @@ 63: 2 3 2 0.613 nm 0.000 nm 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1648362094 +63: Setting the LD random seed to -35920193 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -150949,7 +151231,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.ValidTransformationCoord (14 ms) +63: [ OK ] GromppTest.ValidTransformationCoord (5 ms) 63: [ RUN ] GromppTest.InvalidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -150975,7 +151257,7 @@ 63: 1 3 5 63: 2 3 2 0.613 nm 0.000 nm 63: 1 3 5 -63: 2 3 2 Setting the LD random seed to -1357484289 +63: 2 3 2 Setting the LD random seed to -1344438793 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -150990,17 +151272,17 @@ 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 63: 63: Note that mdrun will redetermine rlist based on the actual pair-list setup -63: [ OK ] GromppTest.InvalidTransformationCoord (8 ms) +63: [ OK ] GromppTest.InvalidTransformationCoord (4 ms) 63: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -63: Setting the LD random seed to -1954619398 +63: Setting the LD random seed to -11536537 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: 63: Excluding 2 bonded neighbours molecule type 'Methanol' 63: 63: Excluding 2 bonded neighbours molecule type 'SOL' -63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (12 ms) -63: [----------] 9 tests from GromppTest (68 ms total) +63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (7 ms) +63: [----------] 9 tests from GromppTest (54 ms total) 63: 63: [----------] 6 tests from MdrunTerminationTest 63: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -151014,7 +151296,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151028,7 +151310,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -208079881 +63: Setting the LD random seed to -11073 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -151049,12 +151331,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.055 0.028 199.5 +63: Time: 0.038 0.019 199.1 63: (ns/day) (hour/ns) -63: Performance: 9.386 2.557 +63: Performance: 13.598 1.765 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151089,10 +151371,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.032 199.6 +63: Time: 0.014 0.007 197.9 63: (ns/day) (hour/ns) -63: Performance: 8.013 2.995 -63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (76 ms) +63: Performance: 36.975 0.649 +63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (40 ms) 63: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -151104,7 +151386,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 1, rlist from 1.035 to 1 63: @@ -151119,8 +151401,8 @@ 63: starting mdrun 'spc2' 63: 100 steps, 0.1 ps. 63: -63: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps -63: Setting the LD random seed to -294732463 +63: Step 1: Run time exceeded 0.000 hours, will terminate the run within 200 steps +63: Setting the LD random seed to -290526209 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -151138,16 +151420,18 @@ 63: 63: This run will generate roughly 0 Mb of data 63: -63: NOTE: 20 % of the run time was spent in pair search, +63: Writing final coordinates. +63: +63: NOTE: 14 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.166 0.083 199.8 +63: Time: 0.032 0.016 199.1 63: (ns/day) (hour/ns) -63: Performance: 2.079 11.543 +63: Performance: 549.270 0.044 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Setting nsteps to 102 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151160,7 +151444,7 @@ 63: This can lead to significant performance degradation. 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' -63: 102 steps, 0.1 ps (continuing from step 1, 0.0 ps). +63: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 63: Input file: 63: Run start step 0 63: Run start time 0 ps @@ -151181,11 +151465,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.013 199.4 +63: Time: 0.015 0.008 198.0 63: (ns/day) (hour/ns) -63: Performance: 659.439 0.036 -63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (171 ms) +63: Performance: 33.299 0.721 +63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (36 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -151197,7 +151483,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151211,7 +151497,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1811726299 +63: Setting the LD random seed to -1176505347 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -151232,12 +151518,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.005 198.0 +63: Time: 0.025 0.013 198.6 63: (ns/day) (hour/ns) -63: Performance: 55.783 0.430 +63: Performance: 20.464 1.173 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151272,12 +151558,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.7 +63: Time: 0.027 0.013 199.1 63: (ns/day) (hour/ns) -63: Performance: 16.648 1.442 +63: Performance: 19.241 1.247 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Setting nsteps to 6 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151312,12 +151598,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.020 199.8 +63: Time: 0.030 0.015 198.9 63: (ns/day) (hour/ns) -63: Performance: 12.670 1.894 +63: Performance: 17.045 1.408 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Setting nsteps to 8 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151352,10 +151638,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 199.2 +63: Time: 0.023 0.012 198.4 63: (ns/day) (hour/ns) -63: Performance: 51.802 0.463 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 22.311 1.076 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151370,14 +151656,14 @@ 63: starting mdrun 'spc2' 63: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 63: -63: NOTE: 24 % of the run time was spent in pair search, +63: NOTE: 25 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.000 0.000 174.4 +63: Time: 0.001 0.000 175.7 63: (ns/day) (hour/ns) -63: Performance: 493.045 0.049 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (78 ms) +63: Performance: 271.248 0.088 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (84 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -151389,7 +151675,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151403,7 +151689,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -205801481 +63: Setting the LD random seed to -1233519073 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -151424,12 +151710,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.3 +63: Time: 0.028 0.014 198.7 63: (ns/day) (hour/ns) -63: Performance: 21.769 1.103 +63: Performance: 18.647 1.287 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151464,10 +151750,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.1 +63: Time: 0.038 0.019 198.2 63: (ns/day) (hour/ns) -63: Performance: 40.529 0.592 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (51 ms) +63: Performance: 22.521 1.066 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (48 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -151479,7 +151765,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151493,7 +151779,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1542421487 +63: Setting the LD random seed to 494877663 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -151514,9 +151800,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 197.3 +63: Time: 0.031 0.016 198.7 63: (ns/day) (hour/ns) -63: Performance: 52.558 0.457 +63: Performance: 16.552 1.450 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Setting nsteps to 4 63: Input file: @@ -151536,7 +151822,7 @@ 63: Run end step 4 63: Run end time 0.004 ps 63: -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (26 ms) +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (28 ms) 63: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -151548,7 +151834,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151562,7 +151848,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 2126094035 +63: Setting the LD random seed to -68748545 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -151583,12 +151869,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.004 198.1 +63: Time: 0.031 0.016 198.8 63: (ns/day) (hour/ns) -63: Performance: 59.902 0.401 +63: Performance: 16.409 1.463 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -151623,11 +151909,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 199.1 +63: Time: 0.049 0.025 199.5 63: (ns/day) (hour/ns) -63: Performance: 52.752 0.455 -63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (30 ms) -63: [----------] 6 tests from MdrunTerminationTest (434 ms total) +63: Performance: 10.526 2.280 +63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (60 ms) +63: [----------] 6 tests from MdrunTerminationTest (300 ms total) 63: 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -151657,7 +151943,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -151689,13 +151975,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.023 199.6 +63: Time: 0.053 0.026 199.4 63: (ns/day) (hour/ns) -63: Performance: 62.690 0.383 +63: Performance: 55.748 0.431 63: trr version: GMX_trn_file (double precision) 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (40 ms) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (36 ms) 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -151723,7 +152009,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -151755,13 +152041,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.013 199.5 +63: Time: 0.058 0.029 199.4 63: (ns/day) (hour/ns) -63: Performance: 109.312 0.220 +63: Performance: 50.686 0.474 63: 63: 63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (37 ms) -63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (77 ms total) +63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (73 ms total) 63: 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -151801,7 +152087,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -151843,11 +152129,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.023 199.6 +63: Time: 0.049 0.025 198.9 63: (ns/day) (hour/ns) -63: Performance: 62.559 0.384 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 59.840 0.401 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -151864,10 +152152,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.5 +63: Time: 0.073 0.037 199.1 63: (ns/day) (hour/ns) -63: Performance: 44.140 0.544 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 21.182 1.133 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -151884,13 +152172,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.5 +63: Time: 0.059 0.030 199.5 63: (ns/day) (hour/ns) -63: Performance: 44.278 0.542 +63: Performance: 26.271 0.914 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (94 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (119 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -151928,7 +152216,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -151971,10 +152259,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.6 +63: Time: 0.056 0.028 199.3 63: (ns/day) (hour/ns) -63: Performance: 62.438 0.384 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 52.342 0.459 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -151990,11 +152278,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 198.8 +63: Time: 0.040 0.020 198.8 63: (ns/day) (hour/ns) -63: Performance: 49.330 0.487 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 38.785 0.619 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152011,13 +152301,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.4 +63: Time: 0.097 0.050 195.5 63: (ns/day) (hour/ns) -63: Performance: 39.426 0.609 +63: Performance: 15.665 1.532 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (98 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (145 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -152055,7 +152345,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152098,10 +152388,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.6 +63: Time: 0.072 0.036 199.4 63: (ns/day) (hour/ns) -63: Performance: 101.828 0.236 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.928 0.586 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152118,10 +152408,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.7 +63: Time: 0.129 0.064 199.6 63: (ns/day) (hour/ns) -63: Performance: 59.052 0.406 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.058 1.990 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152138,13 +152428,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.2 +63: Time: 0.058 0.029 199.2 63: (ns/day) (hour/ns) -63: Performance: 85.092 0.282 +63: Performance: 26.591 0.903 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (69 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (205 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -152182,7 +152472,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152225,10 +152515,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.6 +63: Time: 0.048 0.024 199.3 63: (ns/day) (hour/ns) -63: Performance: 122.341 0.196 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 61.594 0.390 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152245,10 +152535,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.7 +63: Time: 0.062 0.031 199.5 63: (ns/day) (hour/ns) -63: Performance: 42.517 0.564 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.908 0.964 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152265,13 +152555,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.009 199.2 +63: Time: 0.049 0.025 199.1 63: (ns/day) (hour/ns) -63: Performance: 82.019 0.293 +63: Performance: 31.290 0.767 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (77 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (111 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -152299,7 +152589,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -152341,10 +152631,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.054 0.027 199.6 +63: Time: 0.053 0.027 199.4 63: (ns/day) (hour/ns) -63: Performance: 54.627 0.439 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 54.768 0.438 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -152360,10 +152650,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.023 199.6 +63: Time: 0.044 0.022 199.2 63: (ns/day) (hour/ns) -63: Performance: 34.487 0.696 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 35.396 0.678 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -152379,13 +152669,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.4 +63: Time: 0.035 0.018 199.0 63: (ns/day) (hour/ns) -63: Performance: 58.730 0.409 +63: Performance: 43.624 0.550 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (94 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (91 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -152413,7 +152703,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -152457,10 +152747,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.6 +63: Time: 0.036 0.018 199.1 63: (ns/day) (hour/ns) -63: Performance: 62.000 0.387 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 81.818 0.293 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -152478,10 +152768,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.067 0.034 199.7 +63: Time: 0.050 0.025 199.1 63: (ns/day) (hour/ns) -63: Performance: 23.107 1.039 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 31.000 0.774 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -152499,13 +152789,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.2 +63: Time: 0.115 0.058 199.7 63: (ns/day) (hour/ns) -63: Performance: 66.444 0.361 +63: Performance: 13.487 1.780 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (98 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (123 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -152533,7 +152823,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -152575,10 +152865,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.022 199.6 +63: Time: 0.047 0.023 199.4 63: (ns/day) (hour/ns) -63: Performance: 65.776 0.365 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 62.832 0.382 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -152594,10 +152884,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.6 +63: Time: 0.057 0.028 199.4 63: (ns/day) (hour/ns) -63: Performance: 35.216 0.682 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.328 0.878 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -152613,13 +152903,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.9 +63: Time: 0.031 0.016 199.1 63: (ns/day) (hour/ns) -63: Performance: 107.953 0.222 +63: Performance: 49.867 0.481 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (87 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (103 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -152647,7 +152937,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -152691,10 +152981,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.5 +63: Time: 0.042 0.021 199.4 63: (ns/day) (hour/ns) -63: Performance: 81.225 0.295 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 70.436 0.341 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -152712,10 +153002,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.2 +63: Time: 0.039 0.020 199.2 63: (ns/day) (hour/ns) -63: Performance: 89.204 0.269 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 39.858 0.602 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -152732,14 +153022,16 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.6 +63: Time: 0.060 0.030 199.5 63: (ns/day) (hour/ns) -63: Performance: 38.603 0.622 +63: Performance: 26.007 0.923 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (68 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (92 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -152793,7 +153085,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152840,10 +153132,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.048 0.024 199.1 63: (ns/day) (hour/ns) -63: Performance: 91.718 0.262 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 61.256 0.392 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152860,10 +153152,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.4 +63: Time: 0.077 0.039 199.4 63: (ns/day) (hour/ns) -63: Performance: 51.997 0.462 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 20.066 1.196 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152880,13 +153172,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.4 +63: Time: 0.056 0.028 199.2 63: (ns/day) (hour/ns) -63: Performance: 49.594 0.484 +63: Performance: 27.504 0.873 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (83 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (114 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -152940,7 +153232,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -152987,10 +153279,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.2 +63: Time: 0.195 0.098 199.8 63: (ns/day) (hour/ns) -63: Performance: 124.406 0.193 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 15.020 1.598 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -153006,11 +153298,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.059 0.029 199.6 +63: Time: 0.482 0.241 199.9 63: (ns/day) (hour/ns) -63: Performance: 26.483 0.906 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 3.225 7.442 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -153027,13 +153321,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.0 +63: Time: 0.084 0.042 199.2 63: (ns/day) (hour/ns) -63: Performance: 78.843 0.304 +63: Performance: 18.408 1.304 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (90 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (412 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -153087,7 +153381,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -153133,14 +153427,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 38 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.8 +63: Time: 0.054 0.027 199.5 63: (ns/day) (hour/ns) -63: Performance: 45.682 0.525 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 54.309 0.442 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -153157,10 +153448,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.6 +63: Time: 0.057 0.029 199.4 63: (ns/day) (hour/ns) -63: Performance: 70.188 0.342 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.262 0.880 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -153177,13 +153468,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.5 +63: Time: 0.079 0.040 199.5 63: (ns/day) (hour/ns) -63: Performance: 55.190 0.435 +63: Performance: 19.620 1.223 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (115 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (127 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -153237,7 +153528,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -153283,11 +153574,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.6 +63: Time: 0.081 0.040 199.6 63: (ns/day) (hour/ns) -63: Performance: 112.918 0.213 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 36.305 0.661 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -153303,14 +153596,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 16 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.050 0.025 199.8 +63: Time: 0.062 0.031 199.6 63: (ns/day) (hour/ns) -63: Performance: 31.002 0.774 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 25.202 0.952 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -153327,13 +153617,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 198.8 +63: Time: 0.041 0.020 198.4 63: (ns/day) (hour/ns) -63: Performance: 114.870 0.209 +63: Performance: 37.996 0.632 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (72 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (219 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -153375,7 +153665,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -153421,10 +153711,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.3 +63: Time: 0.040 0.020 199.0 63: (ns/day) (hour/ns) -63: Performance: 74.859 0.321 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 73.279 0.328 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -153440,10 +153730,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.2 +63: Time: 0.336 0.168 199.8 63: (ns/day) (hour/ns) -63: Performance: 44.551 0.539 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 4.631 5.182 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -153459,13 +153749,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.2 +63: Time: 0.100 0.050 199.5 63: (ns/day) (hour/ns) -63: Performance: 45.310 0.530 +63: Performance: 15.491 1.549 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (88 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (265 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -153507,7 +153797,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -153555,10 +153845,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 198.6 +63: Time: 0.062 0.031 199.1 63: (ns/day) (hour/ns) -63: Performance: 226.417 0.106 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 47.253 0.508 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -153576,10 +153866,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.1 +63: Time: 0.053 0.027 199.2 63: (ns/day) (hour/ns) -63: Performance: 66.304 0.362 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 28.977 0.828 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -153597,13 +153887,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.067 0.034 199.4 63: (ns/day) (hour/ns) -63: Performance: 48.928 0.491 +63: Performance: 23.125 1.038 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (71 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (130 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -153645,7 +153935,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -153691,10 +153981,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.3 +63: Time: 0.082 0.041 199.4 63: (ns/day) (hour/ns) -63: Performance: 123.881 0.194 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 35.887 0.669 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -153710,10 +154000,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.010 199.3 +63: Time: 0.068 0.034 199.3 63: (ns/day) (hour/ns) -63: Performance: 74.499 0.322 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 22.908 1.048 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -153729,13 +154019,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.3 +63: Time: 0.099 0.050 199.1 63: (ns/day) (hour/ns) -63: Performance: 72.829 0.330 +63: Performance: 15.623 1.536 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (53 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (175 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -153777,7 +154067,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -153825,10 +154115,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.042 0.021 199.6 +63: Time: 0.050 0.025 199.3 63: (ns/day) (hour/ns) -63: Performance: 69.769 0.344 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 58.974 0.407 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -153846,10 +154136,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.4 +63: Time: 0.038 0.019 199.0 63: (ns/day) (hour/ns) -63: Performance: 55.219 0.435 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.574 0.592 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -153867,13 +154157,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.4 +63: Time: 0.046 0.023 199.2 63: (ns/day) (hour/ns) -63: Performance: 56.110 0.428 +63: Performance: 33.624 0.714 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (70 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (114 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -153951,7 +154241,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154020,10 +154310,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.0 +63: Time: 0.079 0.039 199.3 63: (ns/day) (hour/ns) -63: Performance: 126.221 0.190 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 37.198 0.645 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154042,10 +154332,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.5 +63: Time: 0.065 0.033 199.2 63: (ns/day) (hour/ns) -63: Performance: 32.457 0.739 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 23.898 1.004 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154064,13 +154354,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.4 +63: Time: 0.055 0.028 199.1 63: (ns/day) (hour/ns) -63: Performance: 35.201 0.682 +63: Performance: 28.267 0.849 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (104 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (201 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -154148,7 +154438,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154217,10 +154507,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 198.8 +63: Time: 0.061 0.031 199.1 63: (ns/day) (hour/ns) -63: Performance: 145.682 0.165 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 47.920 0.501 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154239,10 +154529,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.0 +63: Time: 0.045 0.023 198.7 63: (ns/day) (hour/ns) -63: Performance: 64.989 0.369 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 34.334 0.699 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154261,13 +154551,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.2 +63: Time: 0.060 0.030 199.1 63: (ns/day) (hour/ns) -63: Performance: 50.876 0.472 +63: Performance: 25.656 0.935 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (94 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (177 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -154345,7 +154635,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154414,10 +154704,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.3 +63: Time: 0.060 0.030 199.1 63: (ns/day) (hour/ns) -63: Performance: 74.701 0.321 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 49.012 0.490 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154436,10 +154726,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.4 +63: Time: 0.059 0.030 198.2 63: (ns/day) (hour/ns) -63: Performance: 39.862 0.602 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 26.064 0.921 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154458,13 +154748,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.042 0.021 199.4 +63: Time: 0.073 0.037 196.2 63: (ns/day) (hour/ns) -63: Performance: 36.877 0.651 +63: Performance: 20.937 1.146 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (149 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (193 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -154542,7 +154832,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154611,10 +154901,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.3 +63: Time: 0.111 0.056 198.0 63: (ns/day) (hour/ns) -63: Performance: 84.392 0.284 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 26.130 0.918 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154633,10 +154923,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.008 198.3 +63: Time: 0.056 0.028 199.1 63: (ns/day) (hour/ns) -63: Performance: 93.010 0.258 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.629 0.869 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -154655,13 +154945,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.3 +63: Time: 0.061 0.031 195.8 63: (ns/day) (hour/ns) -63: Performance: 39.551 0.607 +63: Performance: 25.015 0.959 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (103 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (277 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -154727,7 +155017,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -154795,10 +155085,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.5 +63: Time: 0.068 0.034 199.3 63: (ns/day) (hour/ns) -63: Performance: 66.825 0.359 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 43.238 0.555 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -154816,10 +155106,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.019 199.4 +63: Time: 0.103 0.052 199.6 63: (ns/day) (hour/ns) -63: Performance: 40.034 0.599 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 15.079 1.592 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -154837,13 +155127,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.3 +63: Time: 0.105 0.053 199.5 63: (ns/day) (hour/ns) -63: Performance: 43.822 0.548 +63: Performance: 14.723 1.630 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (204 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (429 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -154909,7 +155199,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 63: @@ -154979,10 +155269,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.2 +63: Time: 0.067 0.034 199.5 63: (ns/day) (hour/ns) -63: Performance: 105.121 0.228 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 43.638 0.550 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 63: @@ -155002,10 +155292,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.5 +63: Time: 0.063 0.031 199.5 63: (ns/day) (hour/ns) -63: Performance: 97.340 0.247 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.749 0.970 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 63: @@ -155025,13 +155315,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 198.9 +63: Time: 0.054 0.027 199.2 63: (ns/day) (hour/ns) -63: Performance: 69.726 0.344 +63: Performance: 28.675 0.837 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (320 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (518 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -155097,7 +155387,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -155164,14 +155454,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 38 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.052 0.026 199.5 +63: Time: 0.058 0.029 199.1 63: (ns/day) (hour/ns) -63: Performance: 56.113 0.428 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 50.521 0.475 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -155189,10 +155476,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.010 198.9 +63: Time: 0.053 0.027 199.2 63: (ns/day) (hour/ns) -63: Performance: 74.319 0.323 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 29.290 0.819 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -155210,13 +155497,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 198.9 +63: Time: 0.065 0.033 199.4 63: (ns/day) (hour/ns) -63: Performance: 71.562 0.335 +63: Performance: 23.887 1.005 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (132 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (218 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -155282,7 +155569,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -155352,10 +155639,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 198.0 +63: Time: 0.073 0.037 199.3 63: (ns/day) (hour/ns) -63: Performance: 125.765 0.191 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.029 0.600 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -155375,10 +155662,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.0 +63: Time: 0.066 0.033 199.4 63: (ns/day) (hour/ns) -63: Performance: 68.041 0.353 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 23.461 1.023 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -155398,14 +155685,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.0 +63: Time: 0.068 0.034 199.4 63: (ns/day) (hour/ns) -63: Performance: 56.984 0.421 +63: Performance: 22.684 1.058 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (157 ms) -63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2603 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (304 ms) +63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (4877 ms total) 63: 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -155461,7 +155748,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155520,10 +155807,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.042 0.021 199.2 +63: Time: 0.067 0.034 199.4 63: (ns/day) (hour/ns) -63: Performance: 68.951 0.348 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 43.624 0.550 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155540,10 +155827,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 198.1 +63: Time: 0.114 0.058 198.2 63: (ns/day) (hour/ns) -63: Performance: 39.194 0.612 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 13.510 1.776 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155560,13 +155847,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.2 +63: Time: 0.108 0.054 199.3 63: (ns/day) (hour/ns) -63: Performance: 39.482 0.608 +63: Performance: 14.389 1.668 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (124 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (252 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -155620,7 +155907,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155679,10 +155966,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.3 +63: Time: 0.117 0.059 199.4 63: (ns/day) (hour/ns) -63: Performance: 61.086 0.393 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 25.003 0.960 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155699,10 +155986,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.162 0.081 199.6 +63: Time: 0.111 0.056 199.2 63: (ns/day) (hour/ns) -63: Performance: 9.563 2.510 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 13.992 1.715 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155718,17 +156005,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 19 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.319 0.160 199.9 +63: Time: 0.097 0.049 199.3 63: (ns/day) (hour/ns) -63: Performance: 4.875 4.923 +63: Performance: 15.956 1.504 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (380 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (263 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -155782,7 +156066,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155840,11 +156124,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 11 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.7 +63: Time: 0.152 0.076 199.8 63: (ns/day) (hour/ns) -63: Performance: 72.488 0.331 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 19.295 1.244 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155861,10 +156148,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.8 +63: Time: 0.122 0.061 199.8 63: (ns/day) (hour/ns) -63: Performance: 35.432 0.677 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 12.687 1.892 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -155881,13 +156168,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 198.3 +63: Time: 0.112 0.056 199.4 63: (ns/day) (hour/ns) -63: Performance: 38.303 0.627 +63: Performance: 13.871 1.730 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (136 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (305 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -155941,7 +156228,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156000,10 +156287,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.6 +63: Time: 0.079 0.040 199.4 63: (ns/day) (hour/ns) -63: Performance: 100.524 0.239 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 37.047 0.648 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156020,10 +156307,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.6 +63: Time: 0.094 0.047 199.6 63: (ns/day) (hour/ns) -63: Performance: 66.253 0.362 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 16.545 1.451 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156040,13 +156327,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 198.7 +63: Time: 0.093 0.047 198.6 63: (ns/day) (hour/ns) -63: Performance: 61.401 0.391 +63: Performance: 16.614 1.445 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (110 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (228 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -156088,7 +156375,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156145,11 +156432,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 198.8 +63: Time: 0.088 0.044 199.5 63: (ns/day) (hour/ns) -63: Performance: 139.156 0.172 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 33.169 0.724 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156165,10 +156454,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 198.1 +63: Time: 0.077 0.039 198.9 63: (ns/day) (hour/ns) -63: Performance: 39.518 0.607 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 20.030 1.198 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156184,13 +156473,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.0 +63: Time: 0.060 0.030 199.3 63: (ns/day) (hour/ns) -63: Performance: 55.916 0.429 +63: Performance: 25.656 0.935 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (168 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (269 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -156232,7 +156521,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -156292,10 +156581,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.2 +63: Time: 0.071 0.035 199.3 63: (ns/day) (hour/ns) -63: Performance: 73.460 0.327 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 41.461 0.579 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -156313,10 +156602,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 197.7 +63: Time: 0.062 0.031 198.3 63: (ns/day) (hour/ns) -63: Performance: 46.439 0.517 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 24.969 0.961 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -156334,13 +156623,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.4 +63: Time: 2.852 1.426 200.0 63: (ns/day) (hour/ns) -63: Performance: 32.709 0.734 +63: Performance: 0.545 44.022 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (469 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (1978 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -156382,7 +156671,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156440,10 +156729,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.0 +63: Time: 2.265 1.133 200.0 63: (ns/day) (hour/ns) -63: Performance: 98.563 0.243 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 1.297 18.505 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156459,10 +156748,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 198.2 +63: Time: 2.615 1.308 200.0 63: (ns/day) (hour/ns) -63: Performance: 65.971 0.364 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 0.595 40.357 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156478,13 +156767,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 198.7 +63: Time: 0.836 0.418 199.9 63: (ns/day) (hour/ns) -63: Performance: 64.592 0.372 +63: Performance: 1.859 12.909 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (155 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (3367 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -156526,7 +156815,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -156586,10 +156875,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.2 +63: Time: 0.074 0.037 199.4 63: (ns/day) (hour/ns) -63: Performance: 79.687 0.301 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 39.478 0.608 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -156607,10 +156896,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 197.8 +63: Time: 0.057 0.029 198.1 63: (ns/day) (hour/ns) -63: Performance: 48.525 0.495 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 26.895 0.892 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -156628,14 +156917,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.3 +63: Time: 0.071 0.036 199.4 63: (ns/day) (hour/ns) -63: Performance: 39.808 0.603 +63: Performance: 21.874 1.097 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (187 ms) -63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1740 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (224 ms) +63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (6890 ms total) 63: 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -156665,7 +156954,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156707,10 +156996,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.2 +63: Time: 0.070 0.035 199.4 63: (ns/day) (hour/ns) -63: Performance: 121.739 0.197 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 41.679 0.576 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156725,11 +157014,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.2 +63: Time: 0.076 0.038 199.4 63: (ns/day) (hour/ns) -63: Performance: 72.842 0.329 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 20.496 1.171 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156745,13 +157036,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.2 +63: Time: 0.045 0.022 199.1 63: (ns/day) (hour/ns) -63: Performance: 71.610 0.335 +63: Performance: 34.731 0.691 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (69 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (131 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -156779,7 +157070,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -156823,10 +157114,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.013 199.3 +63: Time: 0.046 0.023 199.3 63: (ns/day) (hour/ns) -63: Performance: 110.423 0.217 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 63.164 0.380 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -156844,10 +157135,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 198.7 +63: Time: 0.034 0.017 197.6 63: (ns/day) (hour/ns) -63: Performance: 115.611 0.208 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 44.853 0.535 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -156865,13 +157156,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.006 198.6 +63: Time: 0.051 0.026 199.2 63: (ns/day) (hour/ns) -63: Performance: 127.322 0.188 +63: Performance: 30.441 0.788 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (52 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (102 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -156909,7 +157200,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156951,10 +157242,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.234 0.117 199.9 +63: Time: 0.047 0.023 199.1 63: (ns/day) (hour/ns) -63: Performance: 12.538 1.914 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 62.831 0.382 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156970,10 +157261,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.016 199.4 +63: Time: 0.066 0.033 199.4 63: (ns/day) (hour/ns) -63: Performance: 47.412 0.506 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 23.628 1.016 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156989,13 +157280,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.016 199.4 +63: Time: 0.063 0.032 199.2 63: (ns/day) (hour/ns) -63: Performance: 47.284 0.508 +63: Performance: 24.566 0.977 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (193 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (124 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -157033,7 +157324,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157077,10 +157368,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.2 +63: Time: 0.291 0.146 199.8 63: (ns/day) (hour/ns) -63: Performance: 124.711 0.192 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 10.088 2.379 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157098,10 +157389,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.056 0.028 199.7 +63: Time: 0.068 0.034 199.3 63: (ns/day) (hour/ns) -63: Performance: 27.881 0.861 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 22.910 1.048 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157119,13 +157410,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.1 +63: Time: 0.060 0.030 199.4 63: (ns/day) (hour/ns) -63: Performance: 56.485 0.425 +63: Performance: 25.670 0.935 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (83 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (263 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -157153,7 +157444,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157195,10 +157486,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.7 +63: Time: 0.056 0.028 199.6 63: (ns/day) (hour/ns) -63: Performance: 66.714 0.360 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 52.606 0.456 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157213,11 +157504,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 199.5 +63: Time: 0.084 0.042 199.6 63: (ns/day) (hour/ns) -63: Performance: 89.819 0.267 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 18.437 1.302 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157233,13 +157526,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.5 +63: Time: 0.062 0.031 199.2 63: (ns/day) (hour/ns) -63: Performance: 45.139 0.532 +63: Performance: 25.078 0.957 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (73 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (140 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -157267,7 +157560,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157311,10 +157604,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.054 0.027 199.8 +63: Time: 0.056 0.028 199.3 63: (ns/day) (hour/ns) -63: Performance: 54.554 0.440 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 52.589 0.456 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157331,11 +157624,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.6 +63: Time: 0.082 0.041 199.6 63: (ns/day) (hour/ns) -63: Performance: 55.236 0.434 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 18.858 1.273 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157353,13 +157648,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.022 199.6 +63: Time: 0.088 0.044 199.4 63: (ns/day) (hour/ns) -63: Performance: 35.923 0.668 +63: Performance: 17.601 1.364 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (120 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (159 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -157387,7 +157682,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157428,11 +157723,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.056 0.028 199.7 +63: Time: 0.115 0.058 199.7 63: (ns/day) (hour/ns) -63: Performance: 52.384 0.458 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 25.476 0.942 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157448,10 +157745,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.5 +63: Time: 0.052 0.026 199.3 63: (ns/day) (hour/ns) -63: Performance: 73.325 0.327 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 29.978 0.801 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157467,13 +157764,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.5 +63: Time: 0.058 0.029 199.0 63: (ns/day) (hour/ns) -63: Performance: 38.782 0.619 +63: Performance: 26.580 0.903 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (98 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (173 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -157501,7 +157798,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157545,10 +157842,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.6 +63: Time: 0.107 0.054 199.5 63: (ns/day) (hour/ns) -63: Performance: 100.398 0.239 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.337 0.878 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157566,10 +157863,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.020 0.010 199.4 +63: Time: 0.088 0.044 199.6 63: (ns/day) (hour/ns) -63: Performance: 77.435 0.310 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 17.602 1.364 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157587,14 +157884,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.6 +63: Time: 0.052 0.026 199.0 63: (ns/day) (hour/ns) -63: Performance: 39.857 0.602 +63: Performance: 29.684 0.809 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (71 ms) -63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (764 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (162 ms) +63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1259 ms total) 63: 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -157634,7 +157931,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157677,10 +157974,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.066 0.033 199.6 +63: Time: 0.039 0.020 199.1 63: (ns/day) (hour/ns) -63: Performance: 44.489 0.539 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 74.105 0.324 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157697,10 +157994,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.5 +63: Time: 0.069 0.035 199.1 63: (ns/day) (hour/ns) -63: Performance: 42.459 0.565 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 22.386 1.072 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157717,13 +158014,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.1 +63: Time: 0.055 0.027 199.3 63: (ns/day) (hour/ns) -63: Performance: 73.561 0.326 +63: Performance: 28.403 0.845 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (81 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (128 ms) 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -157761,7 +158058,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157804,10 +158101,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.7 +63: Time: 0.068 0.034 199.6 63: (ns/day) (hour/ns) -63: Performance: 74.650 0.321 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 42.961 0.559 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157824,10 +158121,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.4 +63: Time: 0.086 0.043 199.6 63: (ns/day) (hour/ns) -63: Performance: 100.446 0.239 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 18.026 1.331 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157844,14 +158141,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.6 +63: Time: 0.096 0.048 199.5 63: (ns/day) (hour/ns) -63: Performance: 38.835 0.618 +63: Performance: 16.151 1.486 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (75 ms) -63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (157 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (156 ms) +63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (285 ms total) 63: 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -157881,7 +158178,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157923,10 +158220,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.4 +63: Time: 0.053 0.027 199.0 63: (ns/day) (hour/ns) -63: Performance: 92.823 0.259 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 54.825 0.438 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157942,10 +158239,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.010 154.3 +63: Time: 0.068 0.034 199.0 63: (ns/day) (hour/ns) -63: Performance: 80.782 0.297 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 22.789 1.053 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157961,13 +158258,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 198.4 +63: Time: 0.063 0.031 198.9 63: (ns/day) (hour/ns) -63: Performance: 116.357 0.206 +63: Performance: 24.737 0.970 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (59 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (163 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -157995,7 +158292,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158037,10 +158334,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.051 0.026 199.6 +63: Time: 0.045 0.023 199.0 63: (ns/day) (hour/ns) -63: Performance: 56.952 0.421 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 65.169 0.368 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158055,11 +158352,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 198.6 +63: Time: 0.056 0.028 199.1 63: (ns/day) (hour/ns) -63: Performance: 100.931 0.238 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.885 0.861 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158074,17 +158373,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 53 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 198.6 +63: Time: 0.042 0.021 199.0 63: (ns/day) (hour/ns) -63: Performance: 51.160 0.469 +63: Performance: 36.587 0.656 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (76 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (117 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -158122,7 +158418,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158164,10 +158460,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.4 +63: Time: 0.079 0.040 199.3 63: (ns/day) (hour/ns) -63: Performance: 92.886 0.258 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 36.923 0.650 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158183,10 +158479,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.5 +63: Time: 0.093 0.047 199.5 63: (ns/day) (hour/ns) -63: Performance: 42.415 0.566 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 16.598 1.446 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158202,13 +158498,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.5 +63: Time: 0.060 0.030 198.7 63: (ns/day) (hour/ns) -63: Performance: 43.133 0.556 +63: Performance: 25.861 0.928 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (80 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (149 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -158246,7 +158542,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158288,10 +158584,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.4 +63: Time: 0.060 0.030 199.3 63: (ns/day) (hour/ns) -63: Performance: 93.015 0.258 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 48.501 0.495 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158307,10 +158603,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.012 0.007 189.7 +63: Time: 0.037 0.018 198.9 63: (ns/day) (hour/ns) -63: Performance: 118.063 0.203 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 42.187 0.569 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158326,13 +158622,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.006 198.6 +63: Time: 0.057 0.029 199.0 63: (ns/day) (hour/ns) -63: Performance: 121.616 0.197 +63: Performance: 27.208 0.882 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (58 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (105 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -158360,7 +158656,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158402,10 +158698,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.6 +63: Time: 0.038 0.019 199.3 63: (ns/day) (hour/ns) -63: Performance: 114.757 0.209 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 76.102 0.315 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158421,10 +158717,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.6 +63: Time: 0.044 0.022 199.4 63: (ns/day) (hour/ns) -63: Performance: 62.721 0.383 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 34.959 0.687 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158439,14 +158735,16 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.5 +63: Time: 0.056 0.028 198.8 63: (ns/day) (hour/ns) -63: Performance: 51.297 0.468 +63: Performance: 27.408 0.876 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (57 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (102 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -158474,7 +158772,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158516,10 +158814,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.7 +63: Time: 0.054 0.027 199.3 63: (ns/day) (hour/ns) -63: Performance: 91.557 0.262 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 54.212 0.443 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158535,10 +158833,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.7 +63: Time: 0.071 0.036 199.4 63: (ns/day) (hour/ns) -63: Performance: 53.737 0.447 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 21.698 1.106 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158553,14 +158851,16 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.3 +63: Time: 0.094 0.047 199.4 63: (ns/day) (hour/ns) -63: Performance: 64.860 0.370 +63: Performance: 16.410 1.463 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (71 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (148 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -158590,7 +158890,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158632,10 +158932,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.6 +63: Time: 0.072 0.036 199.4 63: (ns/day) (hour/ns) -63: Performance: 122.084 0.197 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 40.954 0.586 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158651,10 +158951,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.6 +63: Time: 0.060 0.030 199.4 63: (ns/day) (hour/ns) -63: Performance: 64.976 0.369 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 25.751 0.932 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158670,14 +158970,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.3 +63: Time: 0.064 0.032 199.3 63: (ns/day) (hour/ns) -63: Performance: 63.265 0.379 +63: Performance: 24.382 0.984 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (64 ms) -63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (468 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (145 ms) +63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (932 ms total) 63: 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 63: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -158707,7 +159007,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158748,11 +159048,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.6 +63: Time: 0.061 0.031 199.3 63: (ns/day) (hour/ns) -63: Performance: 74.523 0.322 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 47.648 0.504 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158768,10 +159070,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.6 +63: Time: 0.057 0.029 199.2 63: (ns/day) (hour/ns) -63: Performance: 54.384 0.441 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 27.148 0.884 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158786,15 +159088,17 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.0 +63: Time: 0.071 0.036 198.9 63: (ns/day) (hour/ns) -63: Performance: 80.864 0.297 +63: Performance: 21.760 1.103 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (74 ms) -63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (74 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (127 ms) +63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (127 ms total) 63: 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -158848,7 +159152,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -158895,10 +159199,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.2 +63: Time: 0.076 0.038 199.4 63: (ns/day) (hour/ns) -63: Performance: 92.479 0.260 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 38.614 0.622 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -158915,10 +159219,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.4 +63: Time: 0.113 0.057 199.5 63: (ns/day) (hour/ns) -63: Performance: 38.352 0.626 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 13.747 1.746 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -158934,14 +159238,16 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.5 +63: Time: 0.128 0.064 199.4 63: (ns/day) (hour/ns) -63: Performance: 32.833 0.731 +63: Performance: 12.148 1.976 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (84 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (186 ms) 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -158993,7 +159299,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159040,10 +159346,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.6 +63: Time: 0.139 0.070 199.7 63: (ns/day) (hour/ns) -63: Performance: 73.904 0.325 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 21.092 1.138 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159059,14 +159365,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 24 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.068 0.034 199.8 +63: Time: 0.187 0.094 199.6 63: (ns/day) (hour/ns) -63: Performance: 22.818 1.052 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 8.297 2.893 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159083,18 +159386,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.6 +63: Time: 0.066 0.033 199.2 63: (ns/day) (hour/ns) -63: Performance: 39.146 0.613 +63: Performance: 23.486 1.022 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (112 ms) -63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (197 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (227 ms) +63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (413 ms total) 63: 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -63: Setting the AWH bias MC random seed to -295122 +63: Setting the AWH bias MC random seed to 1876672350 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -159125,7 +159428,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -1082196998 +63: Setting the AWH bias MC random seed to -576716802 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -159156,7 +159459,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159206,10 +159509,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.021 199.1 +63: Time: 0.076 0.038 198.8 63: (ns/day) (hour/ns) -63: Performance: 70.644 0.340 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 38.298 0.627 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159224,11 +159527,13 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.038 0.019 198.7 +63: Time: 0.085 0.043 198.6 63: (ns/day) (hour/ns) -63: Performance: 40.389 0.594 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 18.223 1.317 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159244,15 +159549,15 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.021 199.1 +63: Time: 0.094 0.047 199.1 63: (ns/day) (hour/ns) -63: Performance: 36.310 0.661 +63: Performance: 16.476 1.457 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (158 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (207 ms) 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -63: Setting the AWH bias MC random seed to -33571073 +63: Setting the AWH bias MC random seed to -1376256009 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -159283,7 +159588,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -537415693 +63: Setting the AWH bias MC random seed to -1083182611 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -159314,7 +159619,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159364,10 +159669,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 198.9 +63: Time: 0.068 0.034 198.7 63: (ns/day) (hour/ns) -63: Performance: 82.117 0.292 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 42.641 0.563 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159383,10 +159688,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 198.3 +63: Time: 0.098 0.049 198.2 63: (ns/day) (hour/ns) -63: Performance: 52.750 0.455 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 15.731 1.526 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159402,14 +159707,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 198.8 +63: Time: 0.111 0.056 199.1 63: (ns/day) (hour/ns) -63: Performance: 48.773 0.492 +63: Performance: 13.965 1.719 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (142 ms) -63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (301 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (234 ms) +63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (441 ms total) 63: 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 63: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -159445,7 +159750,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159503,10 +159808,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.022 199.7 +63: Time: 0.089 0.044 199.5 63: (ns/day) (hour/ns) -63: Performance: 68.044 0.353 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 33.084 0.725 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159522,10 +159827,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.7 +63: Time: 0.108 0.054 199.6 63: (ns/day) (hour/ns) -63: Performance: 45.545 0.527 -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Performance: 14.339 1.674 +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -159540,15 +159845,17 @@ 63: 63: Writing final coordinates. 63: +63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.1 +63: Time: 0.066 0.033 198.7 63: (ns/day) (hour/ns) -63: Performance: 44.291 0.542 +63: Performance: 23.439 1.024 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (159 ms) -63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (159 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (267 ms) +63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (267 ms total) 63: 63: [----------] 3 tests from Checking/InitialConstraintsTest 63: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -159567,7 +159874,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159580,7 +159887,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 503316415 +63: Setting the LD random seed to -9449989 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -159605,11 +159912,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.1 +63: Time: 0.078 0.039 199.6 63: (ns/day) (hour/ns) -63: Performance: 14.696 1.633 +63: Performance: 4.408 5.445 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (24 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (49 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/1 63: Number of degrees of freedom in T-Coupling group rest is 11.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -159626,7 +159933,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159639,7 +159946,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 998091679 +63: Setting the LD random seed to -25706595 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -159664,11 +159971,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.019 199.7 +63: Time: 0.039 0.020 199.2 63: (ns/day) (hour/ns) -63: Performance: 9.318 2.576 +63: Performance: 8.833 2.717 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (28 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (31 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -159691,7 +159998,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -159704,7 +160011,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -137564682 +63: Setting the LD random seed to -1354976087 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -159729,17 +160036,17 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.4 +63: Time: 0.027 0.014 198.2 63: (ns/day) (hour/ns) -63: Performance: 9.721 2.469 +63: Performance: 12.537 1.914 63: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (23 ms) -63: [----------] 3 tests from Checking/InitialConstraintsTest (76 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (26 ms) +63: [----------] 3 tests from Checking/InitialConstraintsTest (108 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 76 tests from 13 test suites ran. (7966 ms total) +63: [==========] 76 tests from 13 test suites ran. (17834 ms total) 63: [ PASSED ] 76 tests. -63/85 Test #63: MdrunIOTests .............................. Passed 8.00 sec +63/85 Test #63: MdrunIOTests .............................. Passed 17.87 sec test 64 Start 64: MdrunTestsOneRank @@ -159771,7 +160078,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Update groups can not be used for this system because there are three or more consecutively coupled constraints 64: @@ -159791,7 +160098,7 @@ 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 64: starting mdrun 'Channel_coco in octane membrane' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -142687041 +64: Setting the LD random seed to 1605695231 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -159833,14 +160140,13 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 33 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) +64: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.786 0.393 199.9 +64: Time: 1.240 0.620 199.9 64: (ns/day) (hour/ns) -64: Performance: 3.298 7.278 -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Performance: 2.089 11.490 +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 64: @@ -159865,15 +160171,15 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 18 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.637 0.319 199.9 +64: Time: 1.023 0.512 199.9 64: (ns/day) (hour/ns) -64: Performance: 4.066 5.903 -64: [ OK ] CompelTest.SwapCanRun (1469 ms) -64: [----------] 1 test from CompelTest (1469 ms total) +64: Performance: 2.533 9.476 +64: [ OK ] CompelTest.SwapCanRun (2206 ms) +64: [----------] 1 test from CompelTest (2206 ms total) 64: 64: [----------] 6 tests from BondedInteractionsTest 64: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -159900,7 +160206,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -159916,21 +160222,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 12 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 191.5 +64: Time: 0.001 0.001 187.1 64: (ns/day) (hour/ns) -64: Performance: 151.817 0.158 -64: Setting the LD random seed to -1166016738 +64: Performance: 152.328 0.158 +64: Setting the LD random seed to -83902466 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalBondWorks (20 ms) +64: [ OK ] BondedInteractionsTest.NormalBondWorks (45 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -159955,7 +160261,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -159972,17 +160278,17 @@ 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.008 0.004 198.8 +64: Time: 0.009 0.005 196.5 64: (ns/day) (hour/ns) -64: Performance: 22.028 1.090 -64: Setting the LD random seed to -1343751685 +64: Performance: 18.088 1.327 +64: Setting the LD random seed to 2117844467 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (27 ms) +64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (23 ms) 64: [ RUN ] BondedInteractionsTest.NormalAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -160007,7 +160313,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160023,21 +160329,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 26 % of the run time was spent in pair search, +64: NOTE: 27 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 190.3 +64: Time: 0.001 0.001 188.0 64: (ns/day) (hour/ns) -64: Performance: 283.337 0.085 -64: Setting the LD random seed to 2146369527 +64: Performance: 166.386 0.144 +64: Setting the LD random seed to 1596784631 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalAngleWorks (12 ms) +64: [ OK ] BondedInteractionsTest.NormalAngleWorks (18 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -160062,7 +160368,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160078,14 +160384,14 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 10 % of the run time was spent in pair search, +64: NOTE: 94 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 191.9 +64: Time: 0.017 0.009 198.7 64: (ns/day) (hour/ns) -64: Performance: 163.902 0.146 -64: Setting the LD random seed to -611336197 +64: Performance: 9.941 2.414 +64: Setting the LD random seed to -8402001 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -160117,7 +160423,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160133,18 +160439,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: +64: NOTE: 15 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 191.7 +64: Time: 0.001 0.001 185.8 64: (ns/day) (hour/ns) -64: Performance: 170.295 0.141 -64: Setting the LD random seed to -658509857 +64: Performance: 142.224 0.169 +64: Setting the LD random seed to 2146426631 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (14 ms) +64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (38 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -160169,7 +160478,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160185,19 +160494,22 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: +64: NOTE: 18 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.6 +64: Time: 0.001 0.000 185.1 64: (ns/day) (hour/ns) -64: Performance: 160.136 0.150 -64: Setting the LD random seed to -559235 +64: Performance: 186.126 0.129 +64: Setting the LD random seed to -38180225 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (10 ms) -64: [----------] 6 tests from BondedInteractionsTest (113 ms total) +64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (27 ms) +64: [----------] 6 tests from BondedInteractionsTest (179 ms total) 64: 64: [----------] 2 tests from BoxDeformationTest 64: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -160219,7 +160531,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160233,26 +160545,26 @@ 64: starting mdrun 'Argon' 64: 0 steps, 0.0 ps. 64: -64: NOTE: 26 % of the run time was spent in pair search, +64: NOTE: 23 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 161.3 +64: Time: 0.001 0.000 165.6 64: (ns/day) (hour/ns) -64: Performance: 766.958 0.031 +64: Performance: 388.828 0.062 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -555354694 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -17170437 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: -64: Setting gen_seed to -55675492 +64: Setting gen_seed to -1611137026 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (8 ms) +64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (22 ms) 64: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -160268,7 +160580,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160281,7 +160593,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 20 steps, 0.0 ps. -64: Setting the LD random seed to -8423474 +64: Setting the LD random seed to -402711337 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -160300,12 +160612,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.222 0.111 199.8 +64: Time: 0.475 0.238 199.8 64: (ns/day) (hour/ns) -64: Performance: 32.618 0.736 +64: Performance: 15.262 1.573 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (531 ms) -64: [----------] 2 tests from BoxDeformationTest (540 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1380 ms) +64: [----------] 2 tests from BoxDeformationTest (1402 ms total) 64: 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -160331,7 +160643,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160344,7 +160656,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -545290385 +64: Setting the LD random seed to -1527813 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -160364,14 +160676,12 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 66 % of the run time was spent in domain decomposition, -64: 0 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) +64: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.090 0.045 199.6 +64: Time: 0.132 0.066 199.3 64: (ns/day) (hour/ns) -64: Performance: 9.619 2.495 +64: Performance: 6.521 3.680 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -160394,7 +160704,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160407,7 +160717,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1740470268 +64: Setting the LD random seed to -342107159 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -160427,14 +160737,10 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 11 % of the run time was spent in domain decomposition, -64: 2 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.662 0.331 199.9 +64: Time: 0.117 0.059 199.2 64: (ns/day) (hour/ns) -64: Performance: 1.306 18.384 +64: Performance: 7.329 3.275 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -160442,7 +160748,7 @@ 64: 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (993 ms) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1004 ms) 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -160466,7 +160772,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160479,7 +160785,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1071375821 +64: Setting the LD random seed to -1228935249 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -160500,9 +160806,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 198.6 +64: Time: 0.067 0.034 198.6 64: (ns/day) (hour/ns) -64: Performance: 37.100 0.647 +64: Performance: 12.743 1.883 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -160525,7 +160831,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -160540,7 +160846,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -67119539 +64: Setting the LD random seed to -1074791521 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -160561,17 +160867,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.029 0.014 199.0 +64: Time: 0.073 0.037 198.9 64: (ns/day) (hour/ns) -64: Performance: 29.977 0.801 +64: Performance: 11.797 2.034 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (110 ms) -64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1103 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (188 ms) +64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1192 ms total) 64: 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -160590,7 +160896,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160603,7 +160909,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -2895875 +64: Setting the LD random seed to 1566039358 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -160617,13 +160923,10 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 41 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.089 0.044 199.6 +64: Time: 0.170 0.085 199.7 64: (ns/day) (hour/ns) -64: Performance: 9.723 2.468 +64: Performance: 5.073 4.731 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -160639,7 +160942,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -160654,7 +160957,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -1138690 +64: Setting the LD random seed to -1610613541 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -160669,17 +160972,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.031 0.015 198.3 +64: Time: 0.079 0.040 199.3 64: (ns/day) (hour/ns) -64: Performance: 28.048 0.856 +64: Performance: 10.880 2.206 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (148 ms) -64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (148 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (178 ms) +64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (178 ms total) 64: 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -160723,7 +161026,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160756,16 +161059,15 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 18 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) +64: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.094 0.047 199.6 +64: Time: 0.126 0.063 199.6 64: (ns/day) (hour/ns) -64: Performance: 16.468 1.457 +64: Performance: 12.319 1.948 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (63 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (116 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -160806,7 +161108,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160839,16 +161141,13 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 11 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.124 0.062 199.6 +64: Time: 0.047 0.024 198.6 64: (ns/day) (hour/ns) -64: Performance: 12.555 1.912 +64: Performance: 32.976 0.728 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (140 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (52 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -160890,7 +161189,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -160924,12 +161223,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.032 0.016 198.8 +64: Time: 0.073 0.037 199.1 64: (ns/day) (hour/ns) -64: Performance: 48.228 0.498 +64: Performance: 21.291 1.127 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (80 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (68 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -160971,7 +161270,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -161005,12 +161304,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.041 0.020 199.3 +64: Time: 0.060 0.030 198.9 64: (ns/day) (hour/ns) -64: Performance: 38.225 0.628 +64: Performance: 25.625 0.937 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (44 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (67 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -161051,7 +161350,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -161085,12 +161384,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.029 0.015 198.7 +64: Time: 0.055 0.028 199.1 64: (ns/day) (hour/ns) -64: Performance: 53.471 0.449 +64: Performance: 27.960 0.858 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (79 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (53 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 64: Parrinello-Rahman is not implemented in md-vv. @@ -161130,7 +161429,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 64: @@ -161165,12 +161464,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.040 0.020 199.1 +64: Time: 0.125 0.063 199.6 64: (ns/day) (hour/ns) -64: Performance: 38.919 0.617 +64: Performance: 12.429 1.931 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (56 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (99 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -161206,7 +161505,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 64: @@ -161241,12 +161540,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.027 0.014 197.9 +64: Time: 0.054 0.027 199.0 64: (ns/day) (hour/ns) -64: Performance: 56.469 0.425 +64: Performance: 28.470 0.843 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (54 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (72 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -161282,7 +161581,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 64: @@ -161317,12 +161616,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.064 0.032 199.4 +64: Time: 0.110 0.055 199.6 64: (ns/day) (hour/ns) -64: Performance: 24.095 0.996 +64: Performance: 14.084 1.704 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (76 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (87 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -161358,7 +161657,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 64: @@ -161393,12 +161692,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.030 0.015 199.0 +64: Time: 0.048 0.024 199.3 64: (ns/day) (hour/ns) -64: Performance: 51.951 0.462 +64: Performance: 32.456 0.739 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (100 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (101 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -161434,7 +161733,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 64: @@ -161469,12 +161768,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.040 0.020 199.0 +64: Time: 0.045 0.023 199.0 64: (ns/day) (hour/ns) -64: Performance: 38.683 0.620 +64: Performance: 34.130 0.703 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (75 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (99 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -161510,7 +161809,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 64: @@ -161545,13 +161844,13 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.040 0.020 199.1 +64: Time: 0.049 0.025 199.2 64: (ns/day) (hour/ns) -64: Performance: 38.794 0.619 +64: Performance: 31.376 0.765 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (147 ms) -64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (920 ms total) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (103 ms) +64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (921 ms total) 64: 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -161579,7 +161878,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -161598,7 +161897,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -1073869242 +64: Setting gen_seed to -268437601 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -161607,11 +161906,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.022 199.1 +64: Time: 0.050 0.025 199.1 64: (ns/day) (hour/ns) -64: Performance: 71.442 0.336 +64: Performance: 62.227 0.386 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (28 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (35 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -161636,7 +161935,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -161655,7 +161954,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -1241582086 +64: Setting gen_seed to -1108022409 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -161664,11 +161963,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.033 0.017 199.2 +64: Time: 0.035 0.018 198.5 64: (ns/day) (hour/ns) -64: Performance: 93.447 0.257 +64: Performance: 87.387 0.275 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (27 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (31 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -161694,7 +161993,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -161713,7 +162012,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -688939462 +64: Setting gen_seed to -814744604 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -161722,11 +162021,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.036 0.018 199.1 +64: Time: 0.038 0.019 198.8 64: (ns/day) (hour/ns) -64: Performance: 87.170 0.275 +64: Performance: 80.324 0.299 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (28 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (29 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -161751,7 +162050,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -161770,7 +162069,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -1110507937 +64: Setting gen_seed to -1359626245 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -161779,19 +162078,19 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.060 0.030 199.5 +64: Time: 0.037 0.019 198.7 64: (ns/day) (hour/ns) -64: Performance: 51.798 0.463 +64: Performance: 82.538 0.291 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (40 ms) -64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (125 ms total) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (29 ms) +64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (126 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 28 tests from 7 test suites ran. (4806 ms total) +64: [==========] 28 tests from 7 test suites ran. (7293 ms total) 64: [ PASSED ] 27 tests. 64: [ SKIPPED ] 1 test, listed below: 64: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -64/85 Test #64: MdrunTestsOneRank ......................... Passed 4.84 sec +64/85 Test #64: MdrunTestsOneRank ......................... Passed 7.32 sec test 65 Start 65: MdrunTestsTwoRanks @@ -161823,7 +162122,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Update groups can not be used for this system because there are three or more consecutively coupled constraints 65: @@ -161843,7 +162142,7 @@ 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 65: starting mdrun 'Channel_coco in octane membrane' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -168826933 +65: Setting the LD random seed to -5308492 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -161888,20 +162187,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 17.5%. -65: The balanceable part of the MD step is 11%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 2.0%. +65: Average load imbalance: 4.5%. +65: The balanceable part of the MD step is 14%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.6%. 65: 65: -65: NOTE: 17 % of the run time was spent in domain decomposition, -65: 16 % of the run time was spent in pair search, +65: NOTE: 5 % of the run time was spent in domain decomposition, +65: 26 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.424 0.606 399.9 +65: Time: 1.496 0.374 399.8 65: (ns/day) (hour/ns) -65: Performance: 2.138 11.226 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 3.464 6.929 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 65: @@ -161926,15 +162225,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 18 % of the run time was spent in pair search, +65: NOTE: 14 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.987 0.247 399.8 +65: Time: 0.799 0.200 399.3 65: (ns/day) (hour/ns) -65: Performance: 5.247 4.574 -65: [ OK ] CompelTest.SwapCanRun (1991 ms) -65: [----------] 1 test from CompelTest (1991 ms total) +65: Performance: 6.480 3.704 +65: [ OK ] CompelTest.SwapCanRun (1721 ms) +65: [----------] 1 test from CompelTest (1721 ms total) 65: 65: [----------] 6 tests from BondedInteractionsTest 65: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -161961,7 +162260,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -161977,22 +162276,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 29 % of the run time was spent in domain decomposition, -65: 16 % of the run time was spent in pair search, +65: NOTE: 20 % of the run time was spent in domain decomposition, +65: 12 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.205 0.051 399.8 +65: Time: 0.002 0.001 370.0 65: (ns/day) (hour/ns) -65: Performance: 1.685 14.244 -65: Setting the LD random seed to -33931669 +65: Performance: 143.719 0.167 +65: Setting the LD random seed to 2123071393 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalBondWorks (83 ms) +65: [ OK ] BondedInteractionsTest.NormalBondWorks (25 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -162017,7 +162316,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162033,22 +162332,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 25 % of the run time was spent in domain decomposition, -65: 17 % of the run time was spent in pair search, +65: NOTE: 13 % of the run time was spent in domain decomposition, +65: 14 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.252 0.063 399.8 +65: Time: 0.002 0.000 381.9 65: (ns/day) (hour/ns) -65: Performance: 1.370 17.514 -65: Setting the LD random seed to -364970455 +65: Performance: 195.199 0.123 +65: Setting the LD random seed to -272630849 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (119 ms) +65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (13 ms) 65: [ RUN ] BondedInteractionsTest.NormalAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -162073,7 +162372,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162089,18 +162388,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: +65: NOTE: 17 % of the run time was spent in domain decomposition, +65: 12 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 377.6 +65: Time: 0.002 0.001 375.7 65: (ns/day) (hour/ns) -65: Performance: 151.945 0.158 -65: Setting the LD random seed to -554698821 +65: Performance: 147.043 0.163 +65: Setting the LD random seed to 935323622 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalAngleWorks (34 ms) +65: [ OK ] BondedInteractionsTest.NormalAngleWorks (11 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -162125,7 +162428,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162141,22 +162444,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 88 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, +65: NOTE: 16 % of the run time was spent in domain decomposition, +65: 11 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.073 0.018 399.5 +65: Time: 0.002 0.001 377.1 65: (ns/day) (hour/ns) -65: Performance: 4.756 5.047 -65: Setting the LD random seed to -268574850 +65: Performance: 143.719 0.167 +65: Setting the LD random seed to -6291745 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (89 ms) +65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (11 ms) 65: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -162181,7 +162484,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162197,18 +162500,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: +65: NOTE: 11 % of the run time was spent in domain decomposition, +65: 8 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 387.6 +65: Time: 0.003 0.001 384.2 65: (ns/day) (hour/ns) -65: Performance: 115.153 0.208 -65: Setting the LD random seed to -119574661 +65: Performance: 103.333 0.232 +65: Setting the LD random seed to -54801004 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (26 ms) +65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (12 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -162233,7 +162540,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162249,19 +162556,23 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: +65: NOTE: 19 % of the run time was spent in domain decomposition, +65: 11 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.006 398.4 +65: Time: 0.002 0.001 377.1 65: (ns/day) (hour/ns) -65: Performance: 13.722 1.749 -65: Setting the LD random seed to -17305731 +65: Performance: 142.785 0.168 +65: Setting the LD random seed to -21304166 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (66 ms) -65: [----------] 6 tests from BondedInteractionsTest (424 ms total) +65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (14 ms) +65: [----------] 6 tests from BondedInteractionsTest (88 ms total) 65: 65: [----------] 2 tests from BoxDeformationTest 65: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -162283,7 +162594,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162297,27 +162608,30 @@ 65: starting mdrun 'Argon' 65: 0 steps, 0.0 ps. 65: -65: NOTE: 45 % of the run time was spent in domain decomposition, -65: 12 % of the run time was spent in pair search, +65: NOTE: 18 % of the run time was spent in domain decomposition, +65: 17 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 6 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.001 322.1 +65: Time: 0.001 0.000 307.9 65: (ns/day) (hour/ns) -65: Performance: 312.471 0.077 +65: Performance: 364.484 0.066 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1862139375 +65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -674234626 65: 65: Generated 1 of the 1 non-bonded parameter combinations 65: 65: Excluding 1 bonded neighbours molecule type 'Argon' 65: -65: Setting gen_seed to -171180131 +65: Setting gen_seed to -681153066 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (162 ms) +65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (11 ms) 65: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -162333,7 +162647,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162346,7 +162660,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 20 steps, 0.0 ps. -65: Setting the LD random seed to -151028101 +65: Setting the LD random seed to -1342334090 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -162367,21 +162681,18 @@ 65: 65: Dynamic load balancing report: 65: DLB got disabled because it was unsuitable to use. -65: Average load imbalance: 15.9%. -65: The balanceable part of the MD step is 16%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 2.5%. +65: Average load imbalance: 14.7%. +65: The balanceable part of the MD step is 32%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 4.6%. 65: 65: -65: NOTE: 14 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.759 0.204 372.6 +65: Time: 0.386 0.097 399.1 65: (ns/day) (hour/ns) -65: Performance: 17.808 1.348 +65: Performance: 37.549 0.639 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1049 ms) -65: [----------] 2 tests from BoxDeformationTest (1212 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (791 ms) +65: [----------] 2 tests from BoxDeformationTest (802 ms total) 65: 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -162407,7 +162718,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162420,7 +162731,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 2145908302 +65: Setting the LD random seed to -121653282 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -162440,14 +162751,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 12 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.443 0.361 399.9 +65: Time: 2.698 0.675 399.5 65: (ns/day) (hour/ns) -65: Performance: 1.197 20.045 +65: Performance: 0.640 37.524 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -162470,7 +162777,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162483,7 +162790,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -77105541 +65: Setting the LD random seed to -813702417 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -162503,13 +162810,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.090 0.023 398.2 +65: Time: 4.631 1.158 399.9 65: (ns/day) (hour/ns) -65: Performance: 19.187 1.251 +65: Performance: 0.373 64.329 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -162517,7 +162821,7 @@ 65: 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1313 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (2950 ms) 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -162541,7 +162845,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162554,7 +162858,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1273976830 +65: Setting the LD random seed to 87813751 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -162574,17 +162878,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 21 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 50 % of the run time was spent communicating energies, +65: NOTE: 30 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.152 0.040 380.0 +65: Time: 0.147 0.037 398.3 65: (ns/day) (hour/ns) -65: Performance: 10.816 2.219 +65: Performance: 11.740 2.044 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -162607,7 +162907,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -162622,7 +162922,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1602224011 +65: Setting the LD random seed to -1342244146 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -162642,21 +162942,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 49 % of the run time was spent communicating energies, +65: NOTE: 23 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.066 0.017 397.7 +65: Time: 0.275 0.069 398.7 65: (ns/day) (hour/ns) -65: Performance: 26.114 0.919 +65: Performance: 6.265 3.831 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (303 ms) -65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1617 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (304 ms) +65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (3254 ms total) 65: 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -162675,7 +162975,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162688,7 +162988,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -25415898 +65: Setting the LD random seed to 662171614 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -162702,13 +163002,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.056 0.014 397.5 +65: Time: 0.134 0.034 397.7 65: (ns/day) (hour/ns) -65: Performance: 30.577 0.785 +65: Performance: 12.867 1.865 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -162724,7 +163024,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -162739,7 +163039,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 988995487 +65: Setting the LD random seed to 1565458287 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -162753,21 +163053,20 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 55 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options +65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.131 0.033 398.8 +65: Time: 0.292 0.075 390.7 65: (ns/day) (hour/ns) -65: Performance: 13.176 1.821 +65: Performance: 5.781 4.151 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (213 ms) -65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (215 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (257 ms) +65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (257 ms total) 65: 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -162811,7 +163110,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162847,27 +163146,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 11.7%. -65: The balanceable part of the MD step is 49%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 5.7%. +65: Average load imbalance: 15.5%. +65: The balanceable part of the MD step is 38%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 5.9%. 65: -65: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +65: NOTE: 5.9 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 39 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.069 0.034 205.6 +65: Time: 0.153 0.042 367.4 65: (ns/day) (hour/ns) -65: Performance: 23.143 1.037 +65: Performance: 18.656 1.286 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (153 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (124 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -162908,7 +163207,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -162944,27 +163243,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 18.7%. -65: The balanceable part of the MD step is 40%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 7.5%. +65: Average load imbalance: 14.0%. +65: The balanceable part of the MD step is 16%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 2.2%. 65: -65: NOTE: 7.5 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.064 0.016 397.1 +65: Time: 0.199 0.050 398.6 65: (ns/day) (hour/ns) -65: Performance: 48.363 0.496 +65: Performance: 15.541 1.544 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (223 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (86 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -163006,7 +163299,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -163042,28 +163335,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 32.8%. -65: The balanceable part of the MD step is 46%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 15.1%. +65: Average load imbalance: 11.3%. +65: The balanceable part of the MD step is 26%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.0%. 65: -65: NOTE: 15.1 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 16 % of the run time was spent in domain decomposition, -65: 5 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 44 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.198 0.551 398.6 +65: Time: 0.106 0.027 398.2 65: (ns/day) (hour/ns) -65: Performance: 1.410 17.016 +65: Performance: 29.078 0.825 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (662 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (55 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -163105,7 +163391,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -163141,24 +163427,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 16.1%. -65: The balanceable part of the MD step is 56%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 9.0%. +65: Average load imbalance: 12.5%. +65: The balanceable part of the MD step is 25%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.1%. 65: -65: NOTE: 9.0 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. +65: +65: NOTE: 42 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.815 0.454 399.9 +65: Time: 0.116 0.029 397.8 65: (ns/day) (hour/ns) -65: Performance: 1.713 14.007 +65: Performance: 26.710 0.899 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (586 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (66 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -163199,7 +163482,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -163235,27 +163518,21 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 87.0%. -65: The balanceable part of the MD step is 27%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 23.9%. +65: Average load imbalance: 12.4%. +65: The balanceable part of the MD step is 23%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 2.9%. 65: -65: NOTE: 23.9 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 38 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.227 0.057 399.0 +65: Time: 0.173 0.044 393.6 65: (ns/day) (hour/ns) -65: Performance: 13.682 1.754 +65: Performance: 17.688 1.357 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (108 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (80 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 65: Parrinello-Rahman is not implemented in md-vv. @@ -163295,7 +163572,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 65: @@ -163329,16 +163606,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 6 % of the run time was spent communicating energies, +65: NOTE: 38 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.476 0.620 399.5 +65: Time: 0.117 0.036 325.3 65: (ns/day) (hour/ns) -65: Performance: 1.255 19.129 +65: Performance: 21.546 1.114 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (752 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (93 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -163374,7 +163651,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 65: @@ -163408,16 +163685,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 50 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.078 0.020 398.0 +65: Time: 0.098 0.025 397.1 65: (ns/day) (hour/ns) -65: Performance: 39.464 0.608 +65: Performance: 31.524 0.761 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (117 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (69 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -163453,7 +163730,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 65: @@ -163487,16 +163764,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 41 % of the run time was spent communicating energies, +65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.100 0.031 318.1 +65: Time: 0.157 0.039 398.3 65: (ns/day) (hour/ns) -65: Performance: 24.858 0.965 +65: Performance: 19.720 1.217 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (125 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (114 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -163532,7 +163809,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 65: @@ -163566,13 +163843,16 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 49 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.542 0.636 399.9 +65: Time: 0.124 0.031 397.4 65: (ns/day) (hour/ns) -65: Performance: 1.223 19.621 +65: Performance: 24.843 0.966 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (1348 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (125 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -163608,7 +163888,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 65: @@ -163642,16 +163922,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 16 % of the run time was spent communicating energies, +65: NOTE: 50 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.327 0.086 378.5 +65: Time: 2.430 0.608 399.9 65: (ns/day) (hour/ns) -65: Performance: 9.007 2.665 +65: Performance: 1.280 18.752 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (218 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (707 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -163687,7 +163967,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 65: @@ -163721,21 +164001,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 11 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 5 % of the run time was spent communicating energies, +65: NOTE: 51 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.252 0.314 398.6 +65: Time: 0.658 0.165 399.6 65: (ns/day) (hour/ns) -65: Performance: 2.474 9.699 +65: Performance: 4.725 5.080 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (500 ms) -65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (4798 ms total) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (260 ms) +65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1785 ms total) 65: 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -163763,7 +164039,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -163782,7 +164058,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -1656848521 +65: Setting gen_seed to -545653565 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -163793,20 +164069,19 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 1.3%. +65: Average load imbalance: 4.2%. 65: The balanceable part of the MD step is 38%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.5%. +65: Part of the total run time spent waiting due to load imbalance: 1.6%. 65: 65: -65: NOTE: 49 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options +65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.191 0.048 399.2 +65: Time: 0.105 0.026 397.4 65: (ns/day) (hour/ns) -65: Performance: 32.451 0.740 +65: Performance: 59.018 0.407 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (76 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (38 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -163831,7 +164106,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -163850,7 +164125,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 2079832823 +65: Setting gen_seed to -335718949 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -163861,20 +164136,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 8.7%. -65: The balanceable part of the MD step is 41%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 3.6%. +65: Average load imbalance: 2.7%. +65: The balanceable part of the MD step is 34%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.9%. 65: 65: -65: NOTE: 60 % of the run time was spent communicating energies, +65: NOTE: 48 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.064 0.016 398.2 +65: Time: 0.111 0.028 397.8 65: (ns/day) (hour/ns) -65: Performance: 97.460 0.246 +65: Performance: 55.538 0.432 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (87 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (40 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -163900,7 +164175,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -163919,7 +164194,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -1090519138 +65: Setting gen_seed to 1589508846 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -163930,24 +164205,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.8%. -65: The balanceable part of the MD step is 49%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.4%. -65: +65: Average load imbalance: 4.9%. +65: The balanceable part of the MD step is 29%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 1.4%. 65: -65: NOTE: 18 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 15 % of the run time was spent communicating energies, +65: NOTE: 42 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.816 0.204 399.8 +65: Time: 0.079 0.020 396.7 65: (ns/day) (hour/ns) -65: Performance: 7.622 3.149 +65: Performance: 78.511 0.306 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (260 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (35 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -163972,7 +164243,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -163991,7 +164262,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 301545325 +65: Setting gen_seed to -25514241 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -164002,28 +164273,28 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.1%. -65: The balanceable part of the MD step is 40%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.0%. +65: Average load imbalance: 3.6%. +65: The balanceable part of the MD step is 43%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 1.6%. 65: 65: 65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.063 0.016 398.1 +65: Time: 0.097 0.024 397.8 65: (ns/day) (hour/ns) -65: Performance: 97.717 0.246 +65: Performance: 63.882 0.376 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (503 ms) -65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (927 ms total) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (36 ms) +65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (151 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 28 tests from 7 test suites ran. (11639 ms total) +65: [==========] 28 tests from 7 test suites ran. (9066 ms total) 65: [ PASSED ] 27 tests. 65: [ SKIPPED ] 1 test, listed below: 65: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -65/85 Test #65: MdrunTestsTwoRanks ........................ Passed 11.68 sec +65/85 Test #65: MdrunTestsTwoRanks ........................ Passed 9.11 sec test 66 Start 66: MdrunSingleRankAlgorithmsTests @@ -164050,7 +164321,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.027 to 1.175 66: @@ -164066,7 +164337,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Alanine dipeptide in vacuo' 66: 200 steps, 0.4 ps. -66: Setting the LD random seed to -349175937 +66: Setting the LD random seed to -142607047 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -164099,11 +164370,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.095 0.047 199.4 +66: Time: 0.084 0.042 199.3 66: (ns/day) (hour/ns) -66: Performance: 731.946 0.033 -66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (97 ms) -66: [----------] 1 test from DispersionCorrectionTest (97 ms total) +66: Performance: 821.551 0.029 +66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (121 ms) +66: [----------] 1 test from DispersionCorrectionTest (121 ms total) 66: 66: [----------] 1 test from OriresTest 66: [ RUN ] OriresTest.OriresCanRun @@ -164117,7 +164388,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 66: Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. 66: Changing nstlist from 10 to 25, rlist from 1.076 to 1.218 @@ -164133,7 +164404,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 66: 10 steps, 0.0 ps. -66: Setting the LD random seed to -808071461 +66: Setting the LD random seed to -274072741 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -164160,11 +164431,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.053 0.026 199.3 +66: Time: 0.052 0.026 198.9 66: (ns/day) (hour/ns) -66: Performance: 72.114 0.333 -66: [ OK ] OriresTest.OriresCanRun (1030 ms) -66: [----------] 1 test from OriresTest (1030 ms total) +66: Performance: 72.895 0.329 +66: [ OK ] OriresTest.OriresCanRun (793 ms) +66: [----------] 1 test from OriresTest (793 ms total) 66: 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -164184,7 +164455,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -164197,7 +164468,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -459554817 +66: Setting the LD random seed to -18878594 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -164215,18 +164486,14 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 10 % of the run time was spent in domain decomposition, -66: 3 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.452 0.226 199.9 +66: Time: 0.134 0.067 199.6 66: (ns/day) (hour/ns) -66: Performance: 20.047 1.197 +66: Performance: 67.666 0.355 66: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 66: -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1074 ms) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (846 ms) 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 66: The supported numbers are > 1. @@ -164258,7 +164525,7 @@ 66: 66: 66: There were 4 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -164271,7 +164538,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -344512809 +66: Setting the LD random seed to -271617539 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -164287,23 +164554,19 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 15 % of the run time was spent in domain decomposition, -66: 5 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.556 0.278 199.9 +66: Time: 0.050 0.025 199.2 66: (ns/day) (hour/ns) -66: Performance: 16.317 1.471 +66: Performance: 182.148 0.132 66: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (547 ms) -66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1622 ms total) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (284 ms) +66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1131 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 5 tests from 3 test suites ran. (2928 ms total) +66: [==========] 5 tests from 3 test suites ran. (2362 ms total) 66: [ PASSED ] 5 tests. -66/85 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 2.94 sec +66/85 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 2.39 sec test 67 Start 67: MdrunNonIntegratorTests @@ -164324,9 +164587,9 @@ 67: 67: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 67: total useful -67: Ewald all geom. 4xM 63.808 63.8085 0.0166 0.0099 -67: [ OK ] NonbondedBenchTest.BasicEndToEndTest (73 ms) -67: [----------] 1 test from NonbondedBenchTest (74 ms total) +67: Ewald all geom. 4xM 47.722 47.7217 0.0222 0.0132 +67: [ OK ] NonbondedBenchTest.BasicEndToEndTest (61 ms) +67: [----------] 1 test from NonbondedBenchTest (61 ms total) 67: 67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -164359,7 +164622,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -164380,9 +164643,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -4.79910463671045e+01 -67: Maximum force = 1.86297359432219e+02 on atom 13 -67: Norm of force = 8.77219865482097e+01 +67: Potential Energy = -4.79910463671056e+01 +67: Maximum force = 1.86297359432216e+02 on atom 13 +67: Norm of force = 8.77219865482116e+01 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -164391,7 +164654,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (446 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (927 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -164422,7 +164685,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -164446,9 +164709,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -5.58622538633256e+01 -67: Maximum force = 4.27274822366624e+02 on atom 13 -67: Norm of force = 1.84530029253875e+02 +67: Potential Energy = -5.58622538633291e+01 +67: Maximum force = 4.27274822366516e+02 on atom 13 +67: Norm of force = 1.84530029253834e+02 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -164457,7 +164720,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (447 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (905 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -164489,7 +164752,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -164510,7 +164773,7 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 3.19376899751521e+02 +67: Potential Energy = 3.19376899751522e+02 67: Maximum force = 9.99884921009767e+03 on atom 9 67: Norm of force = 4.61669565054298e+03 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file @@ -164523,7 +164786,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (152 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (151 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -164559,7 +164822,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -164583,9 +164846,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.51743018140930e+02 -67: Maximum force = 7.42089573409109e+03 on atom 9 -67: Norm of force = 3.56929298615740e+03 +67: Potential Energy = 1.51743018140927e+02 +67: Maximum force = 7.42089573409110e+03 on atom 9 +67: Norm of force = 3.56929298615738e+03 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -164596,7 +164859,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (120 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (156 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -164634,7 +164897,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -164658,8 +164921,8 @@ 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. 67: Potential Energy = -1.56984193848274e+02 -67: Maximum force = 4.56923624626205e+02 on atom 17 -67: Norm of force = 1.83258377168315e+02 +67: Maximum force = 4.56923624626478e+02 on atom 17 +67: Norm of force = 1.83258377168370e+02 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -164678,7 +164941,7 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (18 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (181 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -164720,7 +164983,7 @@ 67: 67: 67: There were 6 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -164746,9 +165009,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -1.69410778678182e+02 -67: Maximum force = 2.18225948474131e+02 on atom 17 -67: Norm of force = 7.92068036537818e+01 +67: Potential Energy = -1.69410778678185e+02 +67: Maximum force = 2.18225948474112e+02 on atom 17 +67: Norm of force = 7.92068036537837e+01 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -164767,8 +165030,8 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (19 ms) -67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1208 ms total) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (98 ms) +67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (2421 ms total) 67: 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -164794,7 +165057,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -164821,7 +165084,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (148 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -164845,7 +165108,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -164866,16 +165129,16 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps -67: Potential Energy = -9.90642313893957e-01 -67: Maximum force = 2.57812909491104e+00 on atom 1 -67: Norm of force = 1.05251679559258e+00 +67: Potential Energy = -9.90642313893969e-01 +67: Maximum force = 2.57812909490791e+00 on atom 1 +67: Norm of force = 1.05251679559130e+00 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (25 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (7 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -164905,7 +165168,7 @@ 67: There were 3 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -164930,16 +165193,16 @@ 67: writing lowest energy coordinates. 67: 67: Low-Memory BFGS Minimizer converged to Fmax < 10 in -1 steps -67: Potential Energy = -9.90642313893957e-01 -67: Maximum force = 2.57812909491104e+00 on atom 1 -67: Norm of force = 1.05251679559258e+00 +67: Potential Energy = -9.90642313893969e-01 +67: Maximum force = 2.57812909490791e+00 on atom 1 +67: Norm of force = 1.05251679559130e+00 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (24 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (7 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -164971,7 +165234,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -164992,8 +165255,8 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 3.19395484891520e+02 -67: Maximum force = 9.97041707197911e+03 on atom 9 +67: Potential Energy = 3.19395484891518e+02 +67: Maximum force = 9.97041707197910e+03 on atom 9 67: Norm of force = 4.62274878665467e+03 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -165003,7 +165266,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (164 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (176 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -165035,7 +165298,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -165059,7 +165322,7 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.56258793899481e+02 +67: Potential Energy = 1.56258793899480e+02 67: Maximum force = 7.50181017480396e+03 on atom 9 67: Norm of force = 3.61390332564874e+03 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file @@ -165070,7 +165333,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (157 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (193 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -165108,7 +165371,7 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -165141,7 +165404,7 @@ 67: 67: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 67: but did not reach the requested Fmax < 10. -67: Potential Energy = 5.61116097794205e+02 +67: Potential Energy = 5.61116097794204e+02 67: Maximum force = 1.26854826291223e+04 on atom 10 67: Norm of force = 6.06436286976271e+03 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file @@ -165152,8 +165415,8 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (97 ms) -67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (480 ms total) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (131 ms) +67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (664 ms total) 67: 67: [----------] 5 tests from NormalModesWorks/NormalModesTest 67: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -165187,7 +165450,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -165228,7 +165491,7 @@ 67: Full matrix storage format, nrow=18, ncols=18 67: Writing eigenfrequencies - negative eigenvalues will be set to zero. 67: Cannot compute entropy when -first = 7 -67: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (22 ms) +67: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (84 ms) 67: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -165269,7 +165532,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -165310,7 +165573,7 @@ 67: Full matrix storage format, nrow=768, ncols=768 67: Writing eigenfrequencies - negative eigenvalues will be set to zero. 67: Cannot compute entropy when -first = 7 -67: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (2517 ms) +67: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (2062 ms) 67: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -165342,7 +165605,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -165383,7 +165646,7 @@ 67: Full matrix storage format, nrow=18, ncols=18 67: Writing eigenfrequencies - negative eigenvalues will be set to zero. 67: Cannot compute entropy when -first = 7 -67: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (338 ms) +67: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (1131 ms) 67: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -165415,7 +165678,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -165461,7 +165724,7 @@ 67: Full matrix storage format, nrow=9, ncols=9 67: Writing eigenfrequencies - negative eigenvalues will be set to zero. 67: Cannot compute entropy when -first = 7 -67: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (374 ms) +67: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (908 ms) 67: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -165479,7 +165742,7 @@ 67: 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Update groups can not be used for this system because the construction atoms of a virtual site are only partly with a group of constrained atoms 67: @@ -165530,8 +165793,8 @@ 67: Full matrix storage format, nrow=18, ncols=18 67: Writing eigenfrequencies - negative eigenvalues will be set to zero. 67: Cannot compute entropy when -first = 7 -67: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (15 ms) -67: [----------] 5 tests from NormalModesWorks/NormalModesTest (3271 ms total) +67: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (29 ms) +67: [----------] 5 tests from NormalModesWorks/NormalModesTest (4224 ms total) 67: 67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -165553,7 +165816,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -165583,10 +165846,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.026 0.013 199.3 +67: Time: 0.208 0.104 199.8 67: (ns/day) (hour/ns) -67: Performance: 111.212 0.216 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 14.102 1.702 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -165602,18 +165865,18 @@ 67: trr version: GMX_trn_file (double precision) 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 69 % of the run time was spent in pair search, +67: NOTE: 27 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.004 0.002 197.5 +67: Time: 0.001 0.001 195.2 67: (ns/day) (hour/ns) -67: Performance: 712.125 0.034 +67: Performance: 1991.786 0.012 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (30 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (185 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -165633,7 +165896,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -165663,10 +165926,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.079 0.040 199.8 +67: Time: 0.080 0.040 199.6 67: (ns/day) (hour/ns) -67: Performance: 37.178 0.646 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 36.712 0.654 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -165681,18 +165944,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 16 % of the run time was spent in pair search, +67: NOTE: 17 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.001 193.5 +67: Time: 0.003 0.002 193.8 67: (ns/day) (hour/ns) -67: Performance: 2724.721 0.009 +67: Performance: 978.027 0.025 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (90 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (74 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -165707,7 +165970,7 @@ 67: Number of degrees of freedom in T-Coupling group System is 33.00 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 67: @@ -165738,10 +166001,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.040 0.020 199.6 +67: Time: 0.119 0.059 199.6 67: (ns/day) (hour/ns) -67: Performance: 72.864 0.329 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 24.701 0.972 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 67: @@ -165757,18 +166020,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 17 % of the run time was spent in pair search, +67: NOTE: 76 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.001 194.0 +67: Time: 0.008 0.004 196.9 67: (ns/day) (hour/ns) -67: Performance: 2693.745 0.009 +67: Performance: 374.572 0.064 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (29 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (103 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -165783,7 +166046,7 @@ 67: Number of degrees of freedom in T-Coupling group System is 33.00 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 67: @@ -165813,14 +166076,11 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 12 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.441 0.220 199.9 +67: Time: 0.086 0.043 199.5 67: (ns/day) (hour/ns) -67: Performance: 6.664 3.602 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 34.074 0.704 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 67: @@ -165836,18 +166096,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 22 % of the run time was spent in pair search, +67: NOTE: 23 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 194.1 +67: Time: 0.002 0.001 193.5 67: (ns/day) (hour/ns) -67: Performance: 1737.826 0.014 +67: Performance: 1617.378 0.015 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (286 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (75 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -165874,7 +166134,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -165906,10 +166166,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.031 0.016 199.2 +67: Time: 0.064 0.032 199.3 67: (ns/day) (hour/ns) -67: Performance: 93.754 0.256 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 45.485 0.528 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -165924,18 +166184,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 21 % of the run time was spent in pair search, +67: NOTE: 29 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 195.9 +67: Time: 0.002 0.001 193.8 67: (ns/day) (hour/ns) -67: Performance: 1613.566 0.015 +67: Performance: 1581.667 0.015 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (407 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (1186 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -165962,7 +166222,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -165994,10 +166254,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.027 0.013 199.4 +67: Time: 0.078 0.039 199.6 67: (ns/day) (hour/ns) -67: Performance: 108.906 0.220 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 37.567 0.639 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -166012,15 +166272,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 29 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.009 0.004 198.9 +67: Time: 0.002 0.001 194.2 67: (ns/day) (hour/ns) -67: Performance: 336.277 0.071 +67: Performance: 1658.302 0.014 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (401 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (726 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -166042,7 +166305,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 100, rlist from 0.736 to 0.835 67: @@ -166075,10 +166338,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.017 0.009 198.7 +67: Time: 0.068 0.034 199.4 67: (ns/day) (hour/ns) -67: Performance: 170.187 0.141 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 42.793 0.561 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 100, rlist from 0.736 to 0.835 67: @@ -166094,18 +166357,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 22 % of the run time was spent in pair search, +67: NOTE: 26 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.001 195.7 +67: Time: 0.002 0.001 192.4 67: (ns/day) (hour/ns) -67: Performance: 1048.790 0.023 +67: Performance: 1549.835 0.015 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (438 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (692 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -166127,7 +166390,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 67: @@ -166160,10 +166423,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.023 0.012 199.2 +67: Time: 0.072 0.036 198.9 67: (ns/day) (hour/ns) -67: Performance: 127.361 0.188 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 40.424 0.594 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 67: @@ -166179,18 +166442,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 22 % of the run time was spent in pair search, +67: NOTE: 23 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 195.2 +67: Time: 0.003 0.001 192.5 67: (ns/day) (hour/ns) -67: Performance: 1551.005 0.015 +67: Performance: 1091.143 0.022 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (395 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (1065 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -166230,7 +166493,7 @@ 67: 67: 67: There were 6 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166274,10 +166537,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.062 0.031 199.3 +67: Time: 0.101 0.051 199.4 67: (ns/day) (hour/ns) -67: Performance: 47.006 0.511 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 29.034 0.827 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166294,18 +166557,15 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 21 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 196.3 +67: Time: 0.021 0.010 198.2 67: (ns/day) (hour/ns) -67: Performance: 1214.389 0.020 +67: Performance: 141.033 0.170 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (66 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (134 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -166345,7 +166605,7 @@ 67: 67: 67: There were 6 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166389,10 +166649,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.039 0.019 199.3 +67: Time: 0.110 0.055 199.4 67: (ns/day) (hour/ns) -67: Performance: 75.790 0.317 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 26.642 0.901 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166409,18 +166669,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 20 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.001 195.8 +67: Time: 0.004 0.002 193.6 67: (ns/day) (hour/ns) -67: Performance: 1022.166 0.023 +67: Performance: 705.923 0.034 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (80 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (116 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -166454,7 +166714,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 67: @@ -166499,10 +166759,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.059 0.030 199.5 +67: Time: 0.073 0.037 199.1 67: (ns/day) (hour/ns) -67: Performance: 49.651 0.483 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 40.006 0.600 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 67: @@ -166520,18 +166780,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 17 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 195.0 +67: Time: 0.004 0.002 193.9 67: (ns/day) (hour/ns) -67: Performance: 1220.887 0.020 +67: Performance: 801.534 0.030 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (188 ms) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (273 ms) 67: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -166565,7 +166825,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 67: @@ -166610,10 +166870,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.069 0.034 199.6 +67: Time: 0.049 0.025 198.7 67: (ns/day) (hour/ns) -67: Performance: 42.660 0.563 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 59.865 0.401 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 67: @@ -166631,16 +166891,19 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 19 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.018 0.009 199.3 +67: Time: 0.004 0.002 193.3 67: (ns/day) (hour/ns) -67: Performance: 164.125 0.146 +67: Performance: 783.492 0.031 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (145 ms) -67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2563 ms total) +67: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (138 ms) +67: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (4773 ms total) 67: 67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -166670,7 +166933,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -166707,11 +166970,13 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.030 0.015 198.9 +67: Time: 0.287 0.144 199.7 67: (ns/day) (hour/ns) -67: Performance: 98.189 0.244 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 10.227 2.347 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -166726,18 +166991,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.001 189.6 +67: Time: 0.004 0.002 183.8 67: (ns/day) (hour/ns) -67: Performance: 1098.145 0.022 +67: Performance: 724.094 0.033 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (46 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (300 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -166765,7 +167030,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -166803,10 +167068,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.031 0.016 199.1 +67: Time: 0.166 0.083 199.6 67: (ns/day) (hour/ns) -67: Performance: 94.056 0.255 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 17.676 1.358 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -166821,18 +167086,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 13 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.001 189.3 +67: Time: 0.005 0.003 178.0 67: (ns/day) (hour/ns) -67: Performance: 1109.617 0.022 +67: Performance: 482.125 0.050 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (53 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (174 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -166860,7 +167125,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -166898,10 +167163,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.042 0.021 199.3 +67: Time: 0.085 0.043 199.0 67: (ns/day) (hour/ns) -67: Performance: 69.914 0.343 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 34.194 0.702 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -166916,18 +167181,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 11 % of the run time was spent in pair search, +67: NOTE: 17 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 182.6 +67: Time: 0.004 0.002 181.7 67: (ns/day) (hour/ns) -67: Performance: 909.179 0.026 +67: Performance: 653.991 0.037 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (56 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (134 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -166955,7 +167220,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -166993,10 +167258,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.047 0.024 199.4 +67: Time: 0.112 0.056 199.1 67: (ns/day) (hour/ns) -67: Performance: 62.058 0.387 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 26.041 0.922 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167011,18 +167276,15 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 13 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 179.4 +67: Time: 0.021 0.011 195.0 67: (ns/day) (hour/ns) -67: Performance: 1071.221 0.022 +67: Performance: 135.893 0.177 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (60 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (114 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -167050,7 +167312,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167088,10 +167350,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.032 0.016 199.1 +67: Time: 0.086 0.043 198.9 67: (ns/day) (hour/ns) -67: Performance: 92.034 0.261 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 33.911 0.708 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167106,18 +167368,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 13 % of the run time was spent in pair search, +67: NOTE: 15 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 179.8 +67: Time: 0.005 0.003 144.8 67: (ns/day) (hour/ns) -67: Performance: 1061.439 0.023 +67: Performance: 456.814 0.053 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (59 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (110 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -167145,7 +167407,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167183,10 +167445,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.049 0.025 199.4 +67: Time: 0.136 0.068 199.4 67: (ns/day) (hour/ns) -67: Performance: 59.790 0.401 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 21.466 1.118 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167201,15 +167463,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 18 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.026 0.013 197.1 +67: Time: 0.005 0.003 182.5 67: (ns/day) (hour/ns) -67: Performance: 109.444 0.219 +67: Performance: 524.797 0.046 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (65 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (119 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -167237,7 +167502,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167275,10 +167540,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.077 0.039 199.5 +67: Time: 0.128 0.064 199.3 67: (ns/day) (hour/ns) -67: Performance: 38.079 0.630 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 22.892 1.048 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167293,15 +167558,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 16 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.019 0.009 198.4 +67: Time: 0.004 0.002 181.1 67: (ns/day) (hour/ns) -67: Performance: 156.607 0.153 +67: Performance: 665.363 0.036 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (82 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (131 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -167329,7 +167597,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167367,10 +167635,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.057 0.029 199.4 +67: Time: 0.118 0.059 199.5 67: (ns/day) (hour/ns) -67: Performance: 51.161 0.469 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 24.888 0.964 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167385,15 +167653,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 12 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.019 0.009 198.0 +67: Time: 0.003 0.002 181.8 67: (ns/day) (hour/ns) -67: Performance: 157.070 0.153 +67: Performance: 784.989 0.031 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (61 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (193 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -167421,7 +167692,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167459,10 +167730,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.045 0.022 199.2 +67: Time: 0.134 0.067 199.5 67: (ns/day) (hour/ns) -67: Performance: 65.440 0.367 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 21.910 1.095 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167477,18 +167748,15 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 48 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.294 0.147 199.8 +67: Time: 0.030 0.016 192.3 67: (ns/day) (hour/ns) -67: Performance: 9.990 2.402 +67: Performance: 93.777 0.256 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (249 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (188 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -167516,7 +167784,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167554,10 +167822,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.033 0.017 199.1 +67: Time: 0.096 0.048 199.3 67: (ns/day) (hour/ns) -67: Performance: 88.313 0.272 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 30.631 0.784 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167572,15 +167840,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 18 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.010 0.005 187.9 +67: Time: 0.006 0.004 172.3 67: (ns/day) (hour/ns) -67: Performance: 274.390 0.087 +67: Performance: 403.603 0.059 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (97 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (177 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -167608,7 +167879,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167646,10 +167917,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.043 0.023 185.0 +67: Time: 0.097 0.049 199.2 67: (ns/day) (hour/ns) -67: Performance: 62.836 0.382 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 30.223 0.794 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167665,14 +167936,14 @@ 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.012 0.006 193.4 +67: Time: 0.029 0.015 196.4 67: (ns/day) (hour/ns) -67: Performance: 240.085 0.100 +67: Performance: 98.224 0.244 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (70 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (290 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -167700,7 +167971,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167738,10 +168009,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.048 0.024 199.7 +67: Time: 0.080 0.040 199.5 67: (ns/day) (hour/ns) -67: Performance: 60.721 0.395 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 36.732 0.653 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167756,18 +168027,15 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 11 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 179.5 +67: Time: 0.014 0.007 191.6 67: (ns/day) (hour/ns) -67: Performance: 907.571 0.026 +67: Performance: 202.611 0.118 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (84 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (96 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -167795,7 +168063,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167832,11 +168100,13 @@ 67: 67: Writing final coordinates. 67: +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.040 0.020 199.7 +67: Time: 0.788 0.394 200.0 67: (ns/day) (hour/ns) -67: Performance: 72.514 0.331 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 3.725 6.442 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167851,18 +168121,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 12 % of the run time was spent in pair search, +67: NOTE: 56 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 178.7 +67: Time: 0.320 0.161 199.6 67: (ns/day) (hour/ns) -67: Performance: 952.915 0.025 +67: Performance: 9.151 2.623 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (55 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (689 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -167890,7 +168160,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167928,10 +168198,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.035 0.018 199.6 +67: Time: 0.129 0.065 199.8 67: (ns/day) (hour/ns) -67: Performance: 83.722 0.287 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 22.665 1.059 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -167946,18 +168216,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 12 % of the run time was spent in pair search, +67: NOTE: 16 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 178.4 +67: Time: 0.004 0.002 182.0 67: (ns/day) (hour/ns) -67: Performance: 954.391 0.025 +67: Performance: 626.969 0.038 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (75 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (141 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -167985,7 +168255,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168023,10 +168293,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.047 0.024 199.7 +67: Time: 0.105 0.053 199.8 67: (ns/day) (hour/ns) -67: Performance: 62.409 0.385 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 27.873 0.861 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168041,18 +168311,15 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 47 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.035 0.017 198.0 +67: Time: 0.008 0.004 185.3 67: (ns/day) (hour/ns) -67: Performance: 84.122 0.285 +67: Performance: 330.132 0.073 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (88 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (108 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -168080,7 +168347,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168118,10 +168385,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.050 0.025 199.7 +67: Time: 0.092 0.046 199.6 67: (ns/day) (hour/ns) -67: Performance: 59.012 0.407 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 31.907 0.752 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168140,14 +168407,14 @@ 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 178.5 +67: Time: 0.004 0.003 162.3 67: (ns/day) (hour/ns) -67: Performance: 922.935 0.026 +67: Performance: 534.774 0.045 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (71 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (99 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -168175,7 +168442,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168212,11 +168479,13 @@ 67: 67: Writing final coordinates. 67: +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.032 0.016 199.6 +67: Time: 0.077 0.039 199.6 67: (ns/day) (hour/ns) -67: Performance: 92.671 0.259 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 38.137 0.629 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168231,18 +168500,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 178.4 +67: Time: 0.003 0.002 184.0 67: (ns/day) (hour/ns) -67: Performance: 903.048 0.027 +67: Performance: 806.044 0.030 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (71 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (83 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -168270,7 +168539,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168308,10 +168577,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.035 0.017 199.6 +67: Time: 0.063 0.032 199.5 67: (ns/day) (hour/ns) -67: Performance: 84.494 0.284 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 46.219 0.519 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168326,18 +168595,15 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 12 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 174.5 +67: Time: 0.004 0.056 6.6 67: (ns/day) (hour/ns) -67: Performance: 856.709 0.028 +67: Performance: 26.328 0.912 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (69 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (201 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -168365,7 +168631,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168403,10 +168669,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.031 0.016 199.6 +67: Time: 2.060 1.030 200.0 67: (ns/day) (hour/ns) -67: Performance: 94.354 0.254 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 1.426 16.831 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168422,14 +168688,14 @@ 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.006 49.2 +67: Time: 0.004 0.002 180.1 67: (ns/day) (hour/ns) -67: Performance: 241.611 0.099 +67: Performance: 634.328 0.038 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (64 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (1071 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -168457,7 +168723,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168494,11 +168760,13 @@ 67: 67: Writing final coordinates. 67: +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.042 0.021 199.6 +67: Time: 0.188 0.094 199.8 67: (ns/day) (hour/ns) -67: Performance: 69.633 0.345 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 15.644 1.534 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168513,15 +168781,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 54 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.013 0.007 194.7 +67: Time: 0.011 0.006 182.8 67: (ns/day) (hour/ns) -67: Performance: 212.383 0.113 +67: Performance: 245.305 0.098 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (72 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (151 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -168549,7 +168820,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168587,10 +168858,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.038 0.019 199.7 +67: Time: 0.119 0.060 199.5 67: (ns/day) (hour/ns) -67: Performance: 76.221 0.315 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 24.669 0.973 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168605,15 +168876,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 17 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.020 0.010 196.0 +67: Time: 0.038 0.019 194.2 67: (ns/day) (hour/ns) -67: Performance: 146.513 0.164 +67: Performance: 75.778 0.317 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (64 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (161 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -168641,7 +168915,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168679,10 +168953,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.023 0.012 199.5 +67: Time: 0.153 0.077 199.8 67: (ns/day) (hour/ns) -67: Performance: 124.885 0.192 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 19.133 1.254 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -168697,18 +168971,15 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 12 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 179.9 +67: Time: 0.013 0.007 189.8 67: (ns/day) (hour/ns) -67: Performance: 919.217 0.026 +67: Performance: 216.854 0.111 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (68 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (166 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -168730,7 +169001,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -168769,10 +169040,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.029 0.015 199.0 +67: Time: 0.075 0.038 199.2 67: (ns/day) (hour/ns) -67: Performance: 100.939 0.238 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 39.068 0.614 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -168788,18 +169059,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 42 % of the run time was spent in pair search, +67: NOTE: 16 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.447 0.223 199.8 +67: Time: 0.004 0.002 179.5 67: (ns/day) (hour/ns) -67: Performance: 6.572 3.652 +67: Performance: 684.282 0.035 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (340 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (118 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -168821,7 +169092,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -168860,10 +169131,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.037 0.018 199.2 +67: Time: 0.051 0.026 198.8 67: (ns/day) (hour/ns) -67: Performance: 79.456 0.302 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 57.232 0.419 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -168879,18 +169150,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 50 % of the run time was spent in pair search, +67: NOTE: 16 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.287 0.144 199.7 +67: Time: 0.004 0.002 165.8 67: (ns/day) (hour/ns) -67: Performance: 10.231 2.346 +67: Performance: 641.662 0.037 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (254 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (103 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -168912,7 +169183,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -168951,10 +169222,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.116 0.058 199.6 +67: Time: 0.184 0.092 199.6 67: (ns/day) (hour/ns) -67: Performance: 25.240 0.951 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 15.956 1.504 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -168970,18 +169241,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 40 % of the run time was spent in pair search, +67: NOTE: 13 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.364 0.182 199.8 +67: Time: 0.005 0.003 160.2 67: (ns/day) (hour/ns) -67: Performance: 8.070 2.974 +67: Performance: 513.982 0.047 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (340 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (238 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -169003,7 +169274,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169042,10 +169313,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.151 0.075 199.7 +67: Time: 0.112 0.056 199.5 67: (ns/day) (hour/ns) -67: Performance: 19.476 1.232 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 26.231 0.915 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169061,18 +169332,15 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 84 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.067 0.034 198.6 +67: Time: 0.049 0.025 197.4 67: (ns/day) (hour/ns) -67: Performance: 43.775 0.548 +67: Performance: 59.584 0.403 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (224 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (208 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -169094,7 +169362,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169133,10 +169401,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.030 0.015 199.1 +67: Time: 0.166 0.083 199.6 67: (ns/day) (hour/ns) -67: Performance: 95.898 0.250 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 17.672 1.358 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169152,18 +169420,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 16 % of the run time was spent in pair search, +67: NOTE: 15 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 178.0 +67: Time: 0.005 0.003 180.9 67: (ns/day) (hour/ns) -67: Performance: 839.089 0.029 +67: Performance: 551.185 0.044 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (91 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (293 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -169185,7 +169453,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169224,10 +169492,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.738 0.369 199.9 +67: Time: 0.199 0.100 199.7 67: (ns/day) (hour/ns) -67: Performance: 3.981 6.028 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 14.733 1.629 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169243,18 +169511,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 42 % of the run time was spent in pair search, +67: NOTE: 14 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.440 0.220 199.8 +67: Time: 0.004 0.002 160.7 67: (ns/day) (hour/ns) -67: Performance: 6.672 3.597 +67: Performance: 623.479 0.038 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (752 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (282 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -169276,7 +169544,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169314,14 +169582,11 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 20 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.188 0.094 199.6 +67: Time: 0.112 0.056 199.3 67: (ns/day) (hour/ns) -67: Performance: 15.555 1.543 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 26.128 0.919 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169337,15 +169602,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: +67: NOTE: 15 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.004 0.004 85.9 +67: Time: 0.005 0.003 164.5 67: (ns/day) (hour/ns) -67: Performance: 357.094 0.067 +67: Performance: 501.800 0.048 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (200 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (213 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -169367,7 +169635,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169406,10 +169674,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.040 0.020 199.1 +67: Time: 0.075 0.038 199.2 67: (ns/day) (hour/ns) -67: Performance: 73.974 0.324 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 39.046 0.615 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169425,18 +169693,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 42 % of the run time was spent in pair search, +67: NOTE: 15 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.444 0.222 199.8 +67: Time: 0.004 0.002 166.3 67: (ns/day) (hour/ns) -67: Performance: 6.616 3.627 +67: Performance: 593.106 0.040 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (349 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (127 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -169458,7 +169726,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169496,11 +169764,13 @@ 67: 67: Writing final coordinates. 67: +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.039 0.020 199.1 +67: Time: 0.127 0.063 199.5 67: (ns/day) (hour/ns) -67: Performance: 74.933 0.320 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 23.146 1.037 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169520,14 +169790,14 @@ 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 180.0 +67: Time: 0.005 0.002 181.9 67: (ns/day) (hour/ns) -67: Performance: 808.689 0.030 +67: Performance: 590.491 0.041 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (89 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (160 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -169549,7 +169819,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169588,10 +169858,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.028 0.014 198.9 +67: Time: 0.100 0.050 199.0 67: (ns/day) (hour/ns) -67: Performance: 104.419 0.230 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 29.187 0.822 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169607,18 +169877,18 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 13 % of the run time was spent in pair search, +67: NOTE: 15 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 150.3 +67: Time: 0.004 0.003 154.0 67: (ns/day) (hour/ns) -67: Performance: 691.114 0.035 +67: Performance: 509.266 0.047 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (96 ms) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (149 ms) 67: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -169640,7 +169910,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169679,10 +169949,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.144 0.072 199.7 +67: Time: 0.070 0.035 199.0 67: (ns/day) (hour/ns) -67: Performance: 20.332 1.180 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 41.915 0.573 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 67: @@ -169698,19 +169968,19 @@ 67: 67: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 67: -67: NOTE: 40 % of the run time was spent in pair search, +67: NOTE: 20 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.372 0.186 199.7 +67: Time: 0.006 0.004 154.9 67: (ns/day) (hour/ns) -67: Performance: 7.895 3.040 +67: Performance: 357.675 0.067 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 67: -67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (382 ms) -67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (4813 ms total) +67: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (125 ms) +67: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (6928 ms total) 67: 67: [----------] 2 tests from Angles1/SimpleMdrunTest 67: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -169738,7 +170008,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -169767,13 +170037,15 @@ 67: 67: Writing final coordinates. 67: +67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.055 0.028 199.6 +67: Time: 0.279 0.140 199.8 67: (ns/day) (hour/ns) -67: Performance: 159.064 0.151 +67: Performance: 31.587 0.760 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -67: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (37 ms) +67: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (175 ms) 67: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -169799,7 +170071,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 1 MPI thread @@ -169829,18 +170101,18 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.648 0.324 200.0 +67: Time: 0.077 0.039 199.5 67: (ns/day) (hour/ns) -67: Performance: 13.598 1.765 +67: Performance: 114.312 0.210 67: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -67: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (359 ms) -67: [----------] 2 tests from Angles1/SimpleMdrunTest (396 ms total) +67: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (55 ms) +67: [----------] 2 tests from Angles1/SimpleMdrunTest (231 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 65 tests from 7 test suites ran. (13141 ms total) +67: [==========] 65 tests from 7 test suites ran. (20141 ms total) 67: [ PASSED ] 65 tests. -67/85 Test #67: MdrunNonIntegratorTests ................... Passed 13.18 sec +67/85 Test #67: MdrunNonIntegratorTests ................... Passed 20.18 sec test 68 Start 68: MdrunTpiTests @@ -169853,7 +170125,7 @@ 68: [ RUN ] Simple/TpiTest.ReproducesOutput/0 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 1308.00 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 68: TPI is not implemented for GPUs. 68: @@ -169878,11 +170150,11 @@ 68: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] Simple/TpiTest.ReproducesOutput/0 (526 ms) +68: [ OK ] Simple/TpiTest.ReproducesOutput/0 (874 ms) 68: [ RUN ] Simple/TpiTest.ReproducesOutput/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 1308.00 -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 68: TPI is not implemented for GPUs. 68: @@ -169907,13 +170179,13 @@ 68: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] Simple/TpiTest.ReproducesOutput/1 (472 ms) -68: [----------] 2 tests from Simple/TpiTest (1000 ms total) +68: [ OK ] Simple/TpiTest.ReproducesOutput/1 (1245 ms) +68: [----------] 2 tests from Simple/TpiTest (2119 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 2 tests from 1 test suite ran. (1059 ms total) +68: [==========] 2 tests from 1 test suite ran. (2248 ms total) 68: [ PASSED ] 2 tests. -68/85 Test #68: MdrunTpiTests ............................. Passed 1.09 sec +68/85 Test #68: MdrunTpiTests ............................. Passed 2.29 sec test 69 Start 69: MdrunMpiTests @@ -169945,7 +170217,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -169961,16 +170233,16 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 66 % of the run time was spent in domain decomposition, -69: 0 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in domain decomposition, +69: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.124 0.031 399.7 +69: Time: 0.002 0.001 368.0 69: (ns/day) (hour/ns) -69: Performance: 2.788 8.608 +69: Performance: 138.846 0.173 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -269830697 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -134480051 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -169979,7 +170251,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.OneQuantumMol (51 ms) +69: [ OK ] MimicTest.OneQuantumMol (85 ms) 69: [ RUN ] MimicTest.AllQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -170002,7 +170274,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -170018,16 +170290,16 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 65 % of the run time was spent in domain decomposition, -69: 3 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in domain decomposition, +69: 10 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.006 0.001 392.4 +69: Time: 0.003 0.001 360.8 69: (ns/day) (hour/ns) -69: Performance: 58.502 0.410 +69: Performance: 102.747 0.234 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -25244183 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -22209 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -170036,7 +170308,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.AllQuantumMol (45 ms) +69: [ OK ] MimicTest.AllQuantumMol (63 ms) 69: [ RUN ] MimicTest.TwoQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -170059,7 +170331,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -170075,16 +170347,19 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 58 % of the run time was spent in domain decomposition, -69: 0 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in domain decomposition, +69: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: +69: NOTE: 7 % of the run time was spent communicating energies, +69: you might want to increase some nst* mdp options +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.151 0.038 399.7 +69: Time: 0.002 0.001 378.4 69: (ns/day) (hour/ns) -69: Performance: 2.281 10.521 +69: Performance: 156.844 0.153 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -203427907 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1351680003 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -170093,7 +170368,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.TwoQuantumMol (97 ms) +69: [ OK ] MimicTest.TwoQuantumMol (56 ms) 69: [ RUN ] MimicTest.BondCuts 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -170116,7 +170391,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -170133,11 +170408,11 @@ 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.064 0.016 399.3 +69: Time: 0.012 0.003 393.2 69: (ns/day) (hour/ns) -69: Performance: 5.407 4.439 +69: Performance: 28.736 0.835 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -409114691 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -75582473 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -170154,8 +170429,8 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.BondCuts (92 ms) -69: [----------] 4 tests from MimicTest (293 ms total) +69: [ OK ] MimicTest.BondCuts (94 ms) +69: [----------] 4 tests from MimicTest (301 ms total) 69: 69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 69: Generating 1-4 interactions: fudge = 0.5 @@ -170198,7 +170473,7 @@ 69: 69: 69: There was 1 NOTE -69: Setting the LD random seed to 1832550399 +69: Setting the LD random seed to -134217733 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -170207,7 +170482,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: Setting the LD random seed to -1393860865 +69: Setting the LD random seed to -2162954 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -170224,7 +170499,7 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: Setting the LD random seed to 47183551 +69: Setting the LD random seed to -28809 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -170239,7 +170514,7 @@ 69: Estimate for the relative computational load of the PME mesh part: 1.00 69: 69: This run will generate roughly 0 Mb of data -69: Setting the LD random seed to -940114055 +69: Setting the LD random seed to -237224011 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -170263,7 +170538,7 @@ 69: 69: This run will generate roughly 0 Mb of data 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -170281,24 +170556,26 @@ 69: 69: 69: Dynamic load balancing report: -69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 5.5%. -69: The balanceable part of the MD step is 12%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.7%. -69: +69: DLB was turned on during the run due to measured imbalance. +69: Average load imbalance: 59.1%. +69: The balanceable part of the MD step is 37%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 21.7%. +69: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 69: -69: NOTE: 27 % of the run time was spent in domain decomposition, -69: 0 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) +69: NOTE: 21.7 % of the available CPU time was lost due to load imbalance +69: in the domain decomposition. +69: You can consider manually changing the decomposition (option -dd); +69: e.g. by using fewer domains along the box dimension in which there is +69: considerable inhomogeneity in the simulated system. 69: -69: NOTE: 34 % of the run time was spent communicating energies, +69: NOTE: 17 % of the run time was spent communicating energies, 69: you might want to increase some nst* mdp options 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.109 0.027 399.1 +69: Time: 0.744 0.194 382.6 69: (ns/day) (hour/ns) -69: Performance: 66.195 0.363 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (66 ms) +69: Performance: 9.331 2.572 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (267 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 69: Test configuration is invalid: @@ -170313,7 +170590,7 @@ 69: 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Changing nstlist from 10 to 50, rlist from 1.012 to 1.166 69: @@ -170330,18 +170607,14 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 48 % of the run time was spent in domain decomposition, -69: 0 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: -69: NOTE: 23 % of the run time was spent communicating energies, +69: NOTE: 49 % of the run time was spent communicating energies, 69: you might want to increase some nst* mdp options 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.088 0.022 398.9 +69: Time: 0.116 0.029 398.0 69: (ns/day) (hour/ns) -69: Performance: 82.455 0.291 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (266 ms) +69: Performance: 62.420 0.384 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (39 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 69: Test configuration is invalid: @@ -170356,7 +170629,7 @@ 69: 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -170374,25 +170647,22 @@ 69: 69: 69: Dynamic load balancing report: -69: DLB was turned on during the run due to measured imbalance. -69: Average load imbalance: 31.3%. -69: The balanceable part of the MD step is 18%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 5.6%. -69: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +69: DLB was off during the run due to low measured imbalance. +69: Average load imbalance: 2.9%. +69: The balanceable part of the MD step is 2%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 0.0%. 69: -69: NOTE: 5.6 % of the available CPU time was lost due to load imbalance -69: in the domain decomposition. -69: You can consider manually changing the decomposition (option -dd); -69: e.g. by using fewer domains along the box dimension in which there is -69: considerable inhomogeneity in the simulated system. +69: +69: NOTE: 10 % of the run time was spent communicating energies, +69: you might want to increase some nst* mdp options 69: 69: Core t (s) Wall t (s) (%) -69: Time: 4.315 1.079 399.8 +69: Time: 0.438 0.110 399.1 69: (ns/day) (hour/ns) -69: Performance: 1.681 14.275 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (1354 ms) +69: Performance: 16.536 1.451 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (320 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 2 MPI threads @@ -170409,10 +170679,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 2.773 0.695 398.8 +69: Time: 0.194 0.049 398.0 69: (ns/day) (hour/ns) -69: Performance: 2.609 9.198 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (955 ms) +69: Performance: 37.258 0.644 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (186 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 69: Test configuration is invalid: @@ -170420,7 +170690,7 @@ 69: 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Changing nstlist from 10 to 100, rlist from 1 to 1 69: @@ -170437,16 +170707,16 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 9 % of the run time was spent communicating energies, +69: NOTE: 16 % of the run time was spent communicating energies, 69: you might want to increase some nst* mdp options 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.115 0.031 378.1 +69: Time: 0.128 0.032 398.6 69: (ns/day) (hour/ns) -69: Performance: 59.392 0.404 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (79 ms) +69: Performance: 56.402 0.426 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (68 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Changing nstlist from 10 to 100, rlist from 1 to 1 69: @@ -170464,17 +170734,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.297 0.084 353.2 +69: Time: 0.174 0.044 398.0 69: (ns/day) (hour/ns) -69: Performance: 21.612 1.111 -69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (224 ms) +69: Performance: 41.565 0.577 +69: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (72 ms) 69: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 69: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 69: Test configuration is invalid: 69: Cannot use two separate PME ranks when there are only two ranks total 69: 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (2951 ms total) +69: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (957 ms total) 69: 69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -170507,7 +170777,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -170528,9 +170798,9 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -4.79910463671047e+01 -69: Maximum force = 1.86297359432218e+02 on atom 13 -69: Norm of force = 8.77219865482097e+01 +69: Potential Energy = -4.79910463671057e+01 +69: Maximum force = 1.86297359432216e+02 on atom 13 +69: Norm of force = 8.77219865482118e+01 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -170539,7 +170809,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (599 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (1049 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -170570,7 +170840,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -170594,9 +170864,9 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -5.58622538633258e+01 -69: Maximum force = 4.27274822366617e+02 on atom 13 -69: Norm of force = 1.84530029253872e+02 +69: Potential Energy = -5.58622538633291e+01 +69: Maximum force = 4.27274822366504e+02 on atom 13 +69: Norm of force = 1.84530029253830e+02 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -170605,7 +170875,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (711 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (939 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -170637,7 +170907,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -170671,7 +170941,7 @@ 69: turning H bonds into constraints... 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (249 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (222 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -170707,7 +170977,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -170731,9 +171001,9 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 1.51743018140930e+02 -69: Maximum force = 7.42089573409109e+03 on atom 9 -69: Norm of force = 3.56929298615740e+03 +69: Potential Energy = 1.51743018140927e+02 +69: Maximum force = 7.42089573409110e+03 on atom 9 +69: Norm of force = 3.56929298615739e+03 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -170744,7 +171014,7 @@ 69: turning H bonds into constraints... 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (398 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (214 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -170782,7 +171052,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -170805,9 +171075,9 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -1.56984193848274e+02 -69: Maximum force = 4.56923624626205e+02 on atom 17 -69: Norm of force = 1.83258377168315e+02 +69: Potential Energy = -1.56984193848273e+02 +69: Maximum force = 4.56923624626478e+02 on atom 17 +69: Norm of force = 1.83258377168370e+02 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 69: @@ -170826,7 +171096,7 @@ 69: Converted 15 Constraints with virtual sites to connections, 7 left 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (712 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (67 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -170868,7 +171138,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -170894,9 +171164,9 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -1.69410778678182e+02 -69: Maximum force = 2.18225948474131e+02 on atom 17 -69: Norm of force = 7.92068036537818e+01 +69: Potential Energy = -1.69410778678185e+02 +69: Maximum force = 2.18225948474111e+02 on atom 17 +69: Norm of force = 7.92068036537837e+01 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 69: @@ -170915,8 +171185,8 @@ 69: Converted 15 Constraints with virtual sites to connections, 7 left 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (1191 ms) -69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (3864 ms total) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (62 ms) +69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (2555 ms total) 69: 69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -170942,7 +171212,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -170969,7 +171239,7 @@ 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (19 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (66 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -170993,7 +171263,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -171014,16 +171284,16 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps -69: Potential Energy = -9.90642313893957e-01 -69: Maximum force = 2.57812909491104e+00 on atom 3 -69: Norm of force = 1.05251679559258e+00 +69: Potential Energy = -9.90642313893969e-01 +69: Maximum force = 2.57812909490791e+00 on atom 3 +69: Norm of force = 1.05251679559130e+00 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (218 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (96 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -171058,7 +171328,7 @@ 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (9 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -171090,7 +171360,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -171111,8 +171381,8 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 3.19395484891520e+02 -69: Maximum force = 9.97041707197911e+03 on atom 9 +69: Potential Energy = 3.19395484891519e+02 +69: Maximum force = 9.97041707197910e+03 on atom 9 69: Norm of force = 4.62274878665467e+03 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -171122,7 +171392,7 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (364 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (176 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -171154,7 +171424,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 69: Using 2 MPI threads 69: Using 2 OpenMP threads per tMPI thread @@ -171178,8 +171448,8 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 1.56258793899481e+02 -69: Maximum force = 7.50181017480396e+03 on atom 9 +69: Potential Energy = 1.56258793899480e+02 +69: Maximum force = 7.50181017480397e+03 on atom 9 69: Norm of force = 3.61390332564874e+03 69: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -171189,7 +171459,7 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (114 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (250 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -171234,11 +171504,11 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (99 ms) -69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (828 ms total) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (143 ms) +69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (740 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 28 tests from 4 test suites ran. (8180 ms total) +69: [==========] 28 tests from 4 test suites ran. (5247 ms total) 69: [ PASSED ] 22 tests. 69: [ SKIPPED ] 6 tests, listed below: 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -171247,7 +171517,7 @@ 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 69: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -69/85 Test #69: MdrunMpiTests ............................. Passed 8.21 sec +69/85 Test #69: MdrunMpiTests ............................. Passed 5.29 sec test 70 Start 70: MdrunMultiSimTests @@ -171264,12 +171534,12 @@ 70: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (61 ms total) +70: [==========] 2 tests from 1 test suite ran. (251 ms total) 70: [ PASSED ] 2 tests. 70: 70: YOU HAVE 4 DISABLED TESTS 70: -70/85 Test #70: MdrunMultiSimTests ........................ Passed 0.09 sec +70/85 Test #70: MdrunMultiSimTests ........................ Passed 0.28 sec test 71 Start 71: MdrunMultiSimReplexTests @@ -171284,12 +171554,12 @@ 71: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 1 test from 1 test suite ran. (72 ms total) +71: [==========] 1 test from 1 test suite ran. (189 ms total) 71: [ PASSED ] 1 test. 71: 71: YOU HAVE 4 DISABLED TESTS 71: -71/85 Test #71: MdrunMultiSimReplexTests .................. Passed 0.11 sec +71/85 Test #71: MdrunMultiSimReplexTests .................. Passed 0.26 sec test 72 Start 72: MdrunMultiSimReplexEquivalenceTests @@ -171302,7 +171572,7 @@ 72: 72: YOU HAVE 10 DISABLED TESTS 72: -72/85 Test #72: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.03 sec +72/85 Test #72: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.04 sec test 73 Start 73: MdrunMpi1RankPmeTests @@ -171349,7 +171619,7 @@ 73: 73: 73: There were 3 NOTEs -73: Setting the LD random seed to -839516301 +73: Setting the LD random seed to 1607348541 73: 73: Generated 8 of the 10 non-bonded parameter combinations 73: @@ -171372,7 +171642,7 @@ 73: Estimate for the relative computational load of the PME mesh part: 1.00 73: 73: This run will generate roughly 0 Mb of data -73: Setting the LD random seed to -104906241 +73: Setting the LD random seed to 1786404855 73: 73: Generated 8 of the 10 non-bonded parameter combinations 73: @@ -171398,7 +171668,7 @@ 73: 73: This run will generate roughly 0 Mb of data 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI thread @@ -171415,13 +171685,13 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.113 0.057 199.7 +73: Time: 0.154 0.077 199.6 73: (ns/day) (hour/ns) -73: Performance: 31.977 0.751 +73: Performance: 23.574 1.018 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (337 ms) +73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (537 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI thread @@ -171438,11 +171708,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.085 0.043 199.6 +73: Time: 0.164 0.082 199.6 73: (ns/day) (hour/ns) -73: Performance: 42.650 0.563 +73: Performance: 22.084 1.087 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (57 ms) +73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (101 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 73: Test is being skipped because: @@ -171471,7 +171741,7 @@ 73: 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI thread @@ -171486,11 +171756,11 @@ 73: 0 steps, 0.0 ps. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.005 0.003 194.0 +73: Time: 0.024 0.012 198.1 73: (ns/day) (hour/ns) -73: Performance: 33.523 0.716 +73: Performance: 7.142 3.360 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (703 ms) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (676 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 73: Test is being skipped because: @@ -171578,7 +171848,7 @@ 73: 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 1 MPI thread @@ -171595,11 +171865,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.093 0.046 199.7 +73: Time: 0.138 0.069 199.7 73: (ns/day) (hour/ns) -73: Performance: 39.056 0.614 +73: Performance: 26.268 0.914 73: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (60 ms) +73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (91 ms) 73: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 73: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 73: Test is being skipped because: @@ -171618,10 +171888,10 @@ 73: Non-GPU build of GROMACS. 73: 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -73: [----------] 19 tests from ReproducesEnergies/PmeTest (1161 ms total) +73: [----------] 19 tests from ReproducesEnergies/PmeTest (1408 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 19 tests from 1 test suite ran. (1232 ms total) +73: [==========] 19 tests from 1 test suite ran. (1615 ms total) 73: [ PASSED ] 4 tests. 73: [ SKIPPED ] 15 tests, listed below: 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -171639,7 +171909,7 @@ 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 73: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -73/85 Test #73: MdrunMpi1RankPmeTests ..................... Passed 1.26 sec +73/85 Test #73: MdrunMpi1RankPmeTests ..................... Passed 1.68 sec test 74 Start 74: MdrunMpi2RankPmeTests @@ -171686,7 +171956,7 @@ 74: 74: 74: There were 3 NOTEs -74: Setting the LD random seed to -3867793 +74: Setting the LD random seed to 2021638136 74: 74: Generated 8 of the 10 non-bonded parameter combinations 74: @@ -171709,7 +171979,7 @@ 74: Estimate for the relative computational load of the PME mesh part: 1.00 74: 74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to -1881217497 +74: Setting the LD random seed to -69255187 74: 74: Generated 8 of the 10 non-bonded parameter combinations 74: @@ -171735,7 +172005,7 @@ 74: 74: This run will generate roughly 0 Mb of data 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -171754,22 +172024,22 @@ 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 19.0%. -74: The balanceable part of the MD step is 6%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 1.1%. +74: Average load imbalance: 5.1%. +74: The balanceable part of the MD step is 3%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.1%. 74: 74: -74: NOTE: 15 % of the run time was spent communicating energies, +74: NOTE: 12 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.875 0.219 399.8 +74: Time: 0.911 0.228 399.5 74: (ns/day) (hour/ns) -74: Performance: 8.289 2.895 +74: Performance: 7.956 3.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (520 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (723 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -171787,19 +172057,21 @@ 74: 74: 74: Dynamic load balancing report: -74: DLB was turned on during the run due to measured imbalance. -74: Average load imbalance: 7.7%. -74: The balanceable part of the MD step is 33%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 2.5%. -74: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +74: DLB was off during the run due to low measured imbalance. +74: Average load imbalance: 10.9%. +74: The balanceable part of the MD step is 3%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.3%. 74: 74: +74: NOTE: 12 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options +74: 74: Core t (s) Wall t (s) (%) -74: Time: 8.680 2.170 400.0 +74: Time: 0.539 0.135 399.4 74: (ns/day) (hour/ns) -74: Performance: 0.836 28.704 +74: Performance: 13.452 1.784 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (2334 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (226 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 74: Test is being skipped because: @@ -171831,7 +172103,7 @@ 74: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -171845,16 +172117,12 @@ 74: starting mdrun 'spc-and-methanol' 74: 0 steps, 0.0 ps. 74: -74: NOTE: 20 % of the run time was spent in domain decomposition, -74: 10 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.763 0.191 399.2 +74: Time: 0.038 0.010 389.5 74: (ns/day) (hour/ns) -74: Performance: 0.452 53.091 +74: Performance: 8.754 2.741 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (783 ms) +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (938 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 74: Test is being skipped because: @@ -171874,9 +172142,9 @@ 74: Double-precision build of GROMACS. 74: Non-GPU build of GROMACS. 74: -74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (4 ms) +74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -171893,13 +172161,13 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.985 0.246 399.7 +74: Time: 0.173 0.043 398.4 74: (ns/day) (hour/ns) -74: Performance: 7.363 3.259 +74: Performance: 41.752 0.575 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (648 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (146 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -171916,11 +172184,11 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.305 0.078 392.1 +74: Time: 0.680 0.170 399.5 74: (ns/day) (hour/ns) -74: Performance: 23.323 1.029 +74: Performance: 10.656 2.252 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as double precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (123 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (202 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 74: Test is being skipped because: @@ -171949,7 +172217,7 @@ 74: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto (0 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -171964,11 +172232,11 @@ 74: 0 steps, 0.0 ps. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.092 0.039 237.7 +74: Time: 0.030 0.008 387.9 74: (ns/day) (hour/ns) -74: Performance: 2.226 10.782 +74: Performance: 11.228 2.138 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (980 ms) +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (442 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 74: Test is being skipped because: @@ -171988,7 +172256,7 @@ 74: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 2 MPI threads @@ -172007,20 +172275,20 @@ 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 5.1%. -74: The balanceable part of the MD step is 14%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.7%. +74: Average load imbalance: 5.3%. +74: The balanceable part of the MD step is 5%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.3%. 74: 74: -74: NOTE: 7 % of the run time was spent communicating energies, +74: NOTE: 19 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.454 0.364 399.9 +74: Time: 0.168 0.042 398.9 74: (ns/day) (hour/ns) -74: Performance: 4.991 4.809 +74: Performance: 43.189 0.556 74: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (426 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (83 ms) 74: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 74: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 74: Test is being skipped because: @@ -172041,10 +172309,10 @@ 74: Non-GPU build of GROMACS. 74: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -74: [----------] 19 tests from ReproducesEnergies/PmeTest (5827 ms total) +74: [----------] 19 tests from ReproducesEnergies/PmeTest (2763 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 19 tests from 1 test suite ran. (5896 ms total) +74: [==========] 19 tests from 1 test suite ran. (2930 ms total) 74: [ PASSED ] 7 tests. 74: [ SKIPPED ] 12 tests, listed below: 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -172059,7 +172327,7 @@ 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 74: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -74/85 Test #74: MdrunMpi2RankPmeTests ..................... Passed 5.93 sec +74/85 Test #74: MdrunMpi2RankPmeTests ..................... Passed 2.98 sec test 75 Start 75: MdrunCoordinationBasicTests1Rank @@ -172088,7 +172356,7 @@ 75: 75: 75: There were 3 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -172115,9 +172383,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.010 0.010 99.6 +75: Time: 0.036 0.036 99.8 75: (ns/day) (hour/ns) -75: Performance: 152.649 0.157 +75: Performance: 41.239 0.582 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -172136,7 +172404,7 @@ 75: 75: 75: There were 3 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -172163,9 +172431,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.006 0.006 99.3 +75: Time: 0.012 0.012 99.5 75: (ns/day) (hour/ns) -75: Performance: 239.302 0.100 +75: Performance: 119.526 0.201 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -172199,7 +172467,7 @@ 75: 75: 75: There were 5 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -172226,9 +172494,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.012 0.012 99.1 +75: Time: 0.012 0.012 99.5 75: (ns/day) (hour/ns) -75: Performance: 120.607 0.199 +75: Performance: 126.384 0.190 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -172258,7 +172526,7 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -172285,9 +172553,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.011 0.011 99.6 +75: Time: 0.026 0.026 99.8 75: (ns/day) (hour/ns) -75: Performance: 128.044 0.187 +75: Performance: 57.049 0.421 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 75: @@ -172317,7 +172585,7 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -172344,9 +172612,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.011 0.011 99.6 +75: Time: 0.016 0.016 99.5 75: (ns/day) (hour/ns) -75: Performance: 134.846 0.178 +75: Performance: 92.507 0.259 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 75: @@ -172376,7 +172644,7 @@ 75: 75: 75: There were 4 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -172403,18 +172671,18 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.011 0.011 99.0 +75: Time: 0.022 0.022 99.7 75: (ns/day) (hour/ns) -75: Performance: 129.248 0.186 +75: Performance: 66.956 0.358 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -75: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (109 ms) -75: [----------] 1 test from BasicPropagators/PeriodicActionsTest (109 ms total) +75: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (166 ms) +75: [----------] 1 test from BasicPropagators/PeriodicActionsTest (166 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 1 test from 1 test suite ran. (170 ms total) +75: [==========] 1 test from 1 test suite ran. (276 ms total) 75: [ PASSED ] 1 test. -75/85 Test #75: MdrunCoordinationBasicTests1Rank .......... Passed 0.19 sec +75/85 Test #75: MdrunCoordinationBasicTests1Rank .......... Passed 0.29 sec test 76 Start 76: MdrunCoordinationBasicTests2Ranks @@ -172443,7 +172711,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -172475,18 +172743,17 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.1%. -76: The balanceable part of the MD step is 58%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.1%. +76: Average load imbalance: 0.9%. +76: The balanceable part of the MD step is 55%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.5%. 76: 76: -76: NOTE: 46 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options +76: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.033 0.016 199.3 +76: Time: 0.129 0.065 199.7 76: (ns/day) (hour/ns) -76: Performance: 89.869 0.267 +76: Performance: 22.757 1.055 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -172505,7 +172772,7 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -172537,18 +172804,18 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.1%. -76: The balanceable part of the MD step is 34%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.0%. +76: Average load imbalance: 1.0%. +76: The balanceable part of the MD step is 33%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.3%. 76: 76: -76: NOTE: 41 % of the run time was spent communicating energies, +76: NOTE: 44 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.015 0.008 198.0 +76: Time: 0.030 0.015 198.3 76: (ns/day) (hour/ns) -76: Performance: 193.760 0.124 +76: Performance: 96.671 0.248 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -172582,7 +172849,7 @@ 76: 76: 76: There were 5 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -172613,23 +172880,20 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 2.7%. -76: The balanceable part of the MD step is 3%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.1%. -76: +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 7.6%. +76: The balanceable part of the MD step is 48%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 3.6%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: -76: NOTE: 44 % of the run time was spent in domain decomposition, -76: 0 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) 76: -76: NOTE: 27 % of the run time was spent communicating energies, +76: NOTE: 46 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.046 0.023 199.2 +76: Time: 0.024 0.012 197.4 76: (ns/day) (hour/ns) -76: Performance: 63.861 0.376 +76: Performance: 119.780 0.200 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -172659,7 +172923,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -172690,19 +172954,17 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.5%. -76: The balanceable part of the MD step is 47%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.7%. -76: +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 5.4%. +76: The balanceable part of the MD step is 44%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 2.4%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: -76: NOTE: 53 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.038 0.019 199.6 +76: Time: 0.041 0.021 198.8 76: (ns/day) (hour/ns) -76: Performance: 77.885 0.308 +76: Performance: 70.397 0.341 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 76: @@ -172732,7 +172994,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -172763,19 +173025,20 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.9%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 8.1%. 76: The balanceable part of the MD step is 45%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.9%. +76: Part of the total run time spent waiting due to load imbalance: 3.6%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 67 % of the run time was spent communicating energies, +76: NOTE: 46 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.048 0.038 126.6 +76: Time: 0.030 0.015 198.4 76: (ns/day) (hour/ns) -76: Performance: 38.650 0.621 +76: Performance: 96.169 0.250 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 76: @@ -172805,7 +173068,7 @@ 76: 76: 76: There were 4 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -172836,28 +173099,28 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.3%. -76: The balanceable part of the MD step is 49%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.2%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 8.3%. +76: The balanceable part of the MD step is 41%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 3.4%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 46 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options +76: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.016 0.008 198.4 +76: Time: 0.036 0.018 198.4 76: (ns/day) (hour/ns) -76: Performance: 177.821 0.135 +76: Performance: 81.887 0.293 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -76: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (780 ms) -76: [----------] 1 test from BasicPropagators/PeriodicActionsTest (780 ms total) +76: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (232 ms) +76: [----------] 1 test from BasicPropagators/PeriodicActionsTest (232 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 1 test from 1 test suite ran. (842 ms total) +76: [==========] 1 test from 1 test suite ran. (354 ms total) 76: [ PASSED ] 1 test. -76/85 Test #76: MdrunCoordinationBasicTests2Ranks ......... Passed 0.86 sec +76/85 Test #76: MdrunCoordinationBasicTests2Ranks ......... Passed 0.38 sec test 77 Start 77: MdrunCoordinationCouplingTests1Rank @@ -172886,7 +173149,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -172913,9 +173176,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.7 +77: Time: 0.037 0.037 99.7 77: (ns/day) (hour/ns) -77: Performance: 92.492 0.259 +77: Performance: 40.096 0.599 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -172934,7 +173197,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -172960,10 +173223,12 @@ 77: 77: Writing final coordinates. 77: +77: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.7 +77: Time: 0.023 0.023 99.7 77: (ns/day) (hour/ns) -77: Performance: 140.332 0.171 +77: Performance: 64.982 0.369 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -172992,7 +173257,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173019,9 +173284,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.013 0.013 99.1 77: (ns/day) (hour/ns) -77: Performance: 134.320 0.179 +77: Performance: 112.288 0.214 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -173051,7 +173316,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173078,9 +173343,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.012 99.7 +77: Time: 0.020 0.020 99.5 77: (ns/day) (hour/ns) -77: Performance: 127.448 0.188 +77: Performance: 74.288 0.323 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -173110,7 +173375,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173137,9 +173402,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.016 0.016 99.4 77: (ns/day) (hour/ns) -77: Performance: 137.898 0.174 +77: Performance: 93.432 0.257 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -173169,7 +173434,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173196,12 +173461,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.018 0.018 99.3 77: (ns/day) (hour/ns) -77: Performance: 192.032 0.125 +77: Performance: 79.878 0.300 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (128 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (184 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -173229,7 +173494,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173256,9 +173521,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.031 0.032 99.1 77: (ns/day) (hour/ns) -77: Performance: 188.213 0.128 +77: Performance: 46.336 0.518 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -173285,7 +173550,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173312,9 +173577,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.4 +77: Time: 0.012 0.012 99.2 77: (ns/day) (hour/ns) -77: Performance: 237.925 0.101 +77: Performance: 118.071 0.203 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -173343,7 +173608,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173370,9 +173635,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 98.1 +77: Time: 0.022 0.022 99.4 77: (ns/day) (hour/ns) -77: Performance: 260.083 0.092 +77: Performance: 66.097 0.363 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -173402,7 +173667,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173429,9 +173694,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.020 0.020 99.6 77: (ns/day) (hour/ns) -77: Performance: 189.242 0.127 +77: Performance: 73.959 0.325 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 77: @@ -173461,7 +173726,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173488,9 +173753,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.036 0.036 99.7 77: (ns/day) (hour/ns) -77: Performance: 183.084 0.131 +77: Performance: 40.752 0.589 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 77: @@ -173520,7 +173785,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173547,12 +173812,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.4 +77: Time: 0.019 0.019 99.5 77: (ns/day) (hour/ns) -77: Performance: 192.856 0.124 +77: Performance: 75.585 0.318 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (94 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (214 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -173572,7 +173837,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173599,9 +173864,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.021 0.021 99.8 77: (ns/day) (hour/ns) -77: Performance: 178.088 0.135 +77: Performance: 70.973 0.338 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -173620,7 +173885,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173647,9 +173912,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 98.3 +77: Time: 0.017 0.018 99.2 77: (ns/day) (hour/ns) -77: Performance: 244.594 0.098 +77: Performance: 83.638 0.287 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -173670,7 +173935,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173697,9 +173962,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.3 +77: Time: 0.011 0.011 99.1 77: (ns/day) (hour/ns) -77: Performance: 260.633 0.092 +77: Performance: 132.432 0.181 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -173721,7 +173986,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173748,9 +174013,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.4 +77: Time: 0.026 0.026 99.8 77: (ns/day) (hour/ns) -77: Performance: 211.668 0.113 +77: Performance: 56.190 0.427 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 77: @@ -173772,7 +174037,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173799,9 +174064,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.4 +77: Time: 0.023 0.024 99.6 77: (ns/day) (hour/ns) -77: Performance: 203.953 0.118 +77: Performance: 62.348 0.385 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 77: @@ -173823,7 +174088,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173849,13 +174114,15 @@ 77: 77: Writing final coordinates. 77: +77: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.5 +77: Time: 0.026 0.026 99.5 77: (ns/day) (hour/ns) -77: Performance: 169.587 0.142 +77: Performance: 56.891 0.422 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (85 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (197 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -173875,7 +174142,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173902,9 +174169,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.018 0.018 99.6 77: (ns/day) (hour/ns) -77: Performance: 122.487 0.196 +77: Performance: 79.705 0.301 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -173923,7 +174190,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -173950,9 +174217,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 97.2 +77: Time: 0.011 0.012 98.5 77: (ns/day) (hour/ns) -77: Performance: 258.816 0.093 +77: Performance: 126.478 0.190 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -173973,7 +174240,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -174000,9 +174267,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.3 +77: Time: 0.012 0.012 98.9 77: (ns/day) (hour/ns) -77: Performance: 256.702 0.093 +77: Performance: 120.465 0.199 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -174024,7 +174291,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -174051,9 +174318,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.028 0.028 99.6 77: (ns/day) (hour/ns) -77: Performance: 182.450 0.132 +77: Performance: 51.680 0.464 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 77: @@ -174075,7 +174342,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -174102,9 +174369,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.3 +77: Time: 0.018 0.019 99.3 77: (ns/day) (hour/ns) -77: Performance: 237.467 0.101 +77: Performance: 78.879 0.304 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 77: @@ -174126,7 +174393,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -174153,12 +174420,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.4 +77: Time: 0.024 0.024 99.8 77: (ns/day) (hour/ns) -77: Performance: 213.502 0.112 +77: Performance: 60.624 0.396 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (86 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (178 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -174173,7 +174440,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174201,9 +174468,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.020 0.020 99.7 77: (ns/day) (hour/ns) -77: Performance: 187.480 0.128 +77: Performance: 75.050 0.320 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -174217,7 +174484,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174245,9 +174512,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.3 +77: Time: 0.015 0.016 99.3 77: (ns/day) (hour/ns) -77: Performance: 280.473 0.086 +77: Performance: 94.620 0.254 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -174271,7 +174538,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174299,9 +174566,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.3 +77: Time: 0.019 0.019 99.7 77: (ns/day) (hour/ns) -77: Performance: 285.662 0.084 +77: Performance: 76.809 0.312 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -174326,7 +174593,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174354,9 +174621,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.7 +77: Time: 0.022 0.022 99.8 77: (ns/day) (hour/ns) -77: Performance: 97.597 0.246 +77: Performance: 65.481 0.367 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 77: @@ -174381,7 +174648,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174409,9 +174676,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.019 0.019 99.7 77: (ns/day) (hour/ns) -77: Performance: 183.739 0.131 +77: Performance: 76.726 0.313 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 77: @@ -174436,7 +174703,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174464,12 +174731,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.7 +77: Time: 0.039 0.039 99.8 77: (ns/day) (hour/ns) -77: Performance: 107.742 0.223 +77: Performance: 38.067 0.630 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (100 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (197 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -174492,7 +174759,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174520,9 +174787,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.018 0.019 99.4 77: (ns/day) (hour/ns) -77: Performance: 180.229 0.133 +77: Performance: 79.360 0.302 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -174544,7 +174811,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174572,9 +174839,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.017 99.8 +77: Time: 0.016 0.016 99.4 77: (ns/day) (hour/ns) -77: Performance: 84.191 0.285 +77: Performance: 93.880 0.256 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -174598,7 +174865,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174626,9 +174893,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.015 0.016 99.7 77: (ns/day) (hour/ns) -77: Performance: 150.895 0.159 +77: Performance: 94.673 0.254 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -174653,7 +174920,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174681,9 +174948,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.4 +77: Time: 0.022 0.022 99.6 77: (ns/day) (hour/ns) -77: Performance: 187.903 0.128 +77: Performance: 65.485 0.366 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 77: @@ -174708,7 +174975,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174736,9 +175003,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.026 0.027 99.6 77: (ns/day) (hour/ns) -77: Performance: 137.388 0.175 +77: Performance: 55.394 0.433 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 77: @@ -174763,7 +175030,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174791,12 +175058,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.7 +77: Time: 0.025 0.025 99.7 77: (ns/day) (hour/ns) -77: Performance: 111.546 0.215 +77: Performance: 57.938 0.414 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (127 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (187 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -174811,7 +175078,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174839,9 +175106,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.036 0.036 99.8 77: (ns/day) (hour/ns) -77: Performance: 143.821 0.167 +77: Performance: 40.483 0.593 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -174855,7 +175122,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174883,9 +175150,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.3 +77: Time: 0.016 0.016 99.8 77: (ns/day) (hour/ns) -77: Performance: 249.953 0.096 +77: Performance: 92.959 0.258 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -174901,7 +175168,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174929,9 +175196,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.1 +77: Time: 0.013 0.013 99.3 77: (ns/day) (hour/ns) -77: Performance: 291.778 0.082 +77: Performance: 111.339 0.216 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -174948,7 +175215,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -174976,9 +175243,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.4 +77: Time: 0.026 0.026 99.6 77: (ns/day) (hour/ns) -77: Performance: 194.390 0.123 +77: Performance: 57.050 0.421 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 77: @@ -174995,7 +175262,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175023,9 +175290,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.022 0.022 99.3 77: (ns/day) (hour/ns) -77: Performance: 177.857 0.135 +77: Performance: 67.583 0.355 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 77: @@ -175042,7 +175309,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175070,12 +175337,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.6 +77: Time: 0.033 0.033 99.8 77: (ns/day) (hour/ns) -77: Performance: 125.406 0.191 +77: Performance: 44.898 0.535 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (120 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (211 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -175090,7 +175357,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175118,9 +175385,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.024 0.024 99.7 77: (ns/day) (hour/ns) -77: Performance: 123.973 0.194 +77: Performance: 61.920 0.388 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -175134,7 +175401,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175162,9 +175429,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.3 +77: Time: 0.024 0.024 99.6 77: (ns/day) (hour/ns) -77: Performance: 258.903 0.093 +77: Performance: 61.360 0.391 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -175180,7 +175447,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175208,9 +175475,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.6 +77: Time: 0.016 0.016 98.1 77: (ns/day) (hour/ns) -77: Performance: 114.100 0.210 +77: Performance: 89.270 0.269 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -175227,7 +175494,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175255,9 +175522,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.023 0.023 99.7 77: (ns/day) (hour/ns) -77: Performance: 134.317 0.179 +77: Performance: 63.406 0.379 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 77: @@ -175274,7 +175541,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175302,9 +175569,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.7 +77: Time: 0.021 0.022 99.0 77: (ns/day) (hour/ns) -77: Performance: 109.963 0.218 +77: Performance: 68.129 0.352 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 77: @@ -175321,7 +175588,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175349,12 +175616,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.018 0.018 99.5 77: (ns/day) (hour/ns) -77: Performance: 133.494 0.180 +77: Performance: 82.845 0.290 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (130 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (219 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -175374,7 +175641,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175402,9 +175669,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.023 0.023 99.6 77: (ns/day) (hour/ns) -77: Performance: 137.535 0.175 +77: Performance: 63.589 0.377 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -175423,7 +175690,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175451,9 +175718,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.020 0.020 99.7 77: (ns/day) (hour/ns) -77: Performance: 151.266 0.159 +77: Performance: 73.707 0.326 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -175482,7 +175749,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175509,10 +175776,12 @@ 77: 77: Writing final coordinates. 77: +77: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.033 0.033 99.8 77: (ns/day) (hour/ns) -77: Performance: 148.191 0.162 +77: Performance: 44.946 0.534 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -175542,7 +175811,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175570,9 +175839,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.018 0.018 99.6 77: (ns/day) (hour/ns) -77: Performance: 181.954 0.132 +77: Performance: 81.880 0.293 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 77: @@ -175602,7 +175871,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175630,9 +175899,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.6 +77: Time: 0.020 0.020 99.7 77: (ns/day) (hour/ns) -77: Performance: 122.538 0.196 +77: Performance: 71.666 0.335 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 77: @@ -175662,7 +175931,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175690,12 +175959,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.7 +77: Time: 0.024 0.024 99.5 77: (ns/day) (hour/ns) -77: Performance: 95.240 0.252 +77: Performance: 61.300 0.392 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (115 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (193 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -175723,7 +175992,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175751,9 +176020,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.6 +77: Time: 0.030 0.030 99.7 77: (ns/day) (hour/ns) -77: Performance: 120.628 0.199 +77: Performance: 49.186 0.488 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -175780,7 +176049,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175808,9 +176077,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.7 +77: Time: 0.014 0.014 98.6 77: (ns/day) (hour/ns) -77: Performance: 92.879 0.258 +77: Performance: 103.824 0.231 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -175839,7 +176108,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175867,9 +176136,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.025 0.025 99.8 77: (ns/day) (hour/ns) -77: Performance: 138.179 0.174 +77: Performance: 59.591 0.403 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -175899,7 +176168,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175927,9 +176196,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.2 +77: Time: 0.018 0.018 99.4 77: (ns/day) (hour/ns) -77: Performance: 228.543 0.105 +77: Performance: 82.593 0.291 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 77: @@ -175959,7 +176228,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -175986,10 +176255,12 @@ 77: 77: Writing final coordinates. 77: +77: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.017 0.017 99.6 77: (ns/day) (hour/ns) -77: Performance: 191.097 0.126 +77: Performance: 87.004 0.276 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 77: @@ -176019,7 +176290,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176047,12 +176318,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.4 +77: Time: 0.026 0.026 99.7 77: (ns/day) (hour/ns) -77: Performance: 182.612 0.131 +77: Performance: 56.611 0.424 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (127 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (217 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -176072,7 +176343,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176100,9 +176371,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.5 +77: Time: 0.018 0.018 99.6 77: (ns/day) (hour/ns) -77: Performance: 152.940 0.157 +77: Performance: 80.229 0.299 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176121,7 +176392,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176149,9 +176420,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.2 +77: Time: 0.012 0.012 99.5 77: (ns/day) (hour/ns) -77: Performance: 273.246 0.088 +77: Performance: 122.682 0.196 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176172,7 +176443,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176200,9 +176471,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.007 99.3 +77: Time: 0.011 0.011 99.4 77: (ns/day) (hour/ns) -77: Performance: 225.679 0.106 +77: Performance: 130.932 0.183 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176224,7 +176495,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176252,9 +176523,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.5 +77: Time: 0.021 0.021 99.6 77: (ns/day) (hour/ns) -77: Performance: 170.933 0.140 +77: Performance: 68.692 0.349 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 77: @@ -176276,7 +176547,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176304,9 +176575,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.7 +77: Time: 0.022 0.022 99.6 77: (ns/day) (hour/ns) -77: Performance: 92.288 0.260 +77: Performance: 67.189 0.357 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 77: @@ -176328,7 +176599,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176356,12 +176627,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 98.7 +77: Time: 0.016 0.016 99.5 77: (ns/day) (hour/ns) -77: Performance: 165.443 0.145 +77: Performance: 93.468 0.257 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (108 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (148 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -176381,7 +176652,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176409,9 +176680,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.7 +77: Time: 0.028 0.028 99.6 77: (ns/day) (hour/ns) -77: Performance: 112.796 0.213 +77: Performance: 52.682 0.456 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176430,7 +176701,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176458,9 +176729,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.2 +77: Time: 0.011 0.011 99.4 77: (ns/day) (hour/ns) -77: Performance: 282.518 0.085 +77: Performance: 134.177 0.179 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176481,7 +176752,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176509,9 +176780,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.010 0.010 99.4 77: (ns/day) (hour/ns) -77: Performance: 124.595 0.193 +77: Performance: 148.255 0.162 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176533,7 +176804,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176561,9 +176832,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.4 +77: Time: 0.018 0.018 99.5 77: (ns/day) (hour/ns) -77: Performance: 221.190 0.109 +77: Performance: 80.662 0.298 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 77: @@ -176585,7 +176856,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176613,9 +176884,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.4 +77: Time: 0.016 0.016 99.5 77: (ns/day) (hour/ns) -77: Performance: 211.762 0.113 +77: Performance: 89.373 0.269 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 77: @@ -176637,7 +176908,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176665,12 +176936,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.4 +77: Time: 0.017 0.017 99.6 77: (ns/day) (hour/ns) -77: Performance: 232.317 0.103 +77: Performance: 86.704 0.277 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (106 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (139 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -176685,7 +176956,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176713,9 +176984,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.018 0.018 99.6 77: (ns/day) (hour/ns) -77: Performance: 123.372 0.195 +77: Performance: 81.674 0.294 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176729,7 +177000,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176757,9 +177028,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.7 +77: Time: 0.014 0.014 99.6 77: (ns/day) (hour/ns) -77: Performance: 162.832 0.147 +77: Performance: 106.040 0.226 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176783,7 +177054,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176811,9 +177082,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.4 +77: Time: 0.013 0.013 99.5 77: (ns/day) (hour/ns) -77: Performance: 275.988 0.087 +77: Performance: 115.722 0.207 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176838,7 +177109,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176866,9 +177137,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.007 0.007 99.5 +77: Time: 0.020 0.020 99.7 77: (ns/day) (hour/ns) -77: Performance: 218.678 0.110 +77: Performance: 72.806 0.330 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 77: @@ -176893,7 +177164,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176921,9 +177192,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.016 0.016 99.6 77: (ns/day) (hour/ns) -77: Performance: 122.086 0.197 +77: Performance: 92.989 0.258 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 77: @@ -176948,7 +177219,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -176976,12 +177247,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.025 0.025 99.7 77: (ns/day) (hour/ns) -77: Performance: 184.025 0.130 +77: Performance: 57.643 0.416 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (106 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (143 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -177004,7 +177275,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177032,9 +177303,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.016 0.016 99.6 77: (ns/day) (hour/ns) -77: Performance: 193.328 0.124 +77: Performance: 94.278 0.255 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177056,7 +177327,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177084,9 +177355,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.7 +77: Time: 0.014 0.014 99.5 77: (ns/day) (hour/ns) -77: Performance: 113.190 0.212 +77: Performance: 102.956 0.233 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177110,7 +177381,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177138,9 +177409,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.005 99.2 +77: Time: 0.016 0.017 98.9 77: (ns/day) (hour/ns) -77: Performance: 321.115 0.075 +77: Performance: 88.504 0.271 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177165,7 +177436,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177193,9 +177464,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.017 99.8 +77: Time: 0.022 0.022 99.4 77: (ns/day) (hour/ns) -77: Performance: 84.487 0.284 +77: Performance: 66.814 0.359 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 77: @@ -177220,7 +177491,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177248,9 +177519,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.025 0.025 99.3 77: (ns/day) (hour/ns) -77: Performance: 122.621 0.196 +77: Performance: 58.060 0.413 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 77: @@ -177275,7 +177546,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177303,12 +177574,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.6 +77: Time: 0.020 0.020 98.8 77: (ns/day) (hour/ns) -77: Performance: 159.518 0.150 +77: Performance: 73.864 0.325 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (117 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (179 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -177323,7 +177594,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177351,9 +177622,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.016 0.016 99.5 77: (ns/day) (hour/ns) -77: Performance: 123.429 0.194 +77: Performance: 89.428 0.268 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177367,7 +177638,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177395,9 +177666,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.6 +77: Time: 0.019 0.020 99.3 77: (ns/day) (hour/ns) -77: Performance: 168.566 0.142 +77: Performance: 75.059 0.320 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177413,7 +177684,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177441,9 +177712,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.4 +77: Time: 0.019 0.019 99.2 77: (ns/day) (hour/ns) -77: Performance: 259.546 0.092 +77: Performance: 77.351 0.310 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177460,7 +177731,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177488,9 +177759,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.6 +77: Time: 0.020 0.020 99.6 77: (ns/day) (hour/ns) -77: Performance: 137.409 0.175 +77: Performance: 72.454 0.331 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 77: @@ -177507,7 +177778,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177535,9 +177806,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.016 0.016 99.5 77: (ns/day) (hour/ns) -77: Performance: 180.965 0.133 +77: Performance: 91.633 0.262 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 77: @@ -177554,7 +177825,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177582,12 +177853,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.016 0.016 99.6 77: (ns/day) (hour/ns) -77: Performance: 122.217 0.196 +77: Performance: 90.701 0.265 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (114 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (172 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -177602,7 +177873,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177630,9 +177901,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.7 +77: Time: 0.021 0.021 99.6 77: (ns/day) (hour/ns) -77: Performance: 96.807 0.248 +77: Performance: 69.084 0.347 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177646,7 +177917,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177674,9 +177945,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.8 +77: Time: 0.016 0.016 99.6 77: (ns/day) (hour/ns) -77: Performance: 102.613 0.234 +77: Performance: 90.996 0.264 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177692,7 +177963,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177720,9 +177991,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.8 +77: Time: 0.016 0.016 99.6 77: (ns/day) (hour/ns) -77: Performance: 93.289 0.257 +77: Performance: 90.634 0.265 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177739,7 +178010,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177767,9 +178038,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.6 +77: Time: 0.020 0.020 99.6 77: (ns/day) (hour/ns) -77: Performance: 118.015 0.203 +77: Performance: 72.472 0.331 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 77: @@ -177786,7 +178057,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177814,9 +178085,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.013 99.1 +77: Time: 0.023 0.023 99.7 77: (ns/day) (hour/ns) -77: Performance: 117.461 0.204 +77: Performance: 63.321 0.379 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 77: @@ -177833,7 +178104,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -177861,12 +178132,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.017 0.017 99.5 77: (ns/day) (hour/ns) -77: Performance: 194.328 0.124 +77: Performance: 87.329 0.275 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (157 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (174 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -177886,7 +178157,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -177913,9 +178184,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.025 0.025 99.7 77: (ns/day) (hour/ns) -77: Performance: 116.244 0.206 +77: Performance: 58.570 0.410 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177934,7 +178205,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -177961,9 +178232,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.8 +77: Time: 0.067 0.067 99.9 77: (ns/day) (hour/ns) -77: Performance: 119.054 0.202 +77: Performance: 21.789 1.101 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177992,7 +178263,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178019,9 +178290,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.8 +77: Time: 0.026 0.026 99.7 77: (ns/day) (hour/ns) -77: Performance: 159.090 0.151 +77: Performance: 56.597 0.424 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178051,7 +178322,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178078,9 +178349,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.9 +77: Time: 0.040 0.040 99.8 77: (ns/day) (hour/ns) -77: Performance: 97.556 0.246 +77: Performance: 36.636 0.655 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 77: @@ -178110,7 +178381,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178137,9 +178408,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.8 +77: Time: 0.043 0.043 99.9 77: (ns/day) (hour/ns) -77: Performance: 107.920 0.222 +77: Performance: 34.433 0.697 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 77: @@ -178169,7 +178440,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178196,12 +178467,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.8 +77: Time: 0.052 0.052 99.9 77: (ns/day) (hour/ns) -77: Performance: 100.602 0.239 +77: Performance: 28.244 0.850 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (132 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (322 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -178229,7 +178500,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178256,9 +178527,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.8 +77: Time: 0.042 0.042 99.9 77: (ns/day) (hour/ns) -77: Performance: 138.711 0.173 +77: Performance: 34.729 0.691 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178285,7 +178556,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178312,9 +178583,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.012 70.4 +77: Time: 0.038 0.038 99.8 77: (ns/day) (hour/ns) -77: Performance: 125.868 0.191 +77: Performance: 38.441 0.624 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178343,7 +178614,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178370,9 +178641,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.1 +77: Time: 0.017 0.017 99.6 77: (ns/day) (hour/ns) -77: Performance: 98.299 0.244 +77: Performance: 87.492 0.274 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178402,7 +178673,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178429,9 +178700,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.8 +77: Time: 0.032 0.032 99.8 77: (ns/day) (hour/ns) -77: Performance: 134.183 0.179 +77: Performance: 45.832 0.524 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 77: @@ -178461,7 +178732,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178488,9 +178759,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.8 +77: Time: 0.110 0.110 99.9 77: (ns/day) (hour/ns) -77: Performance: 135.938 0.177 +77: Performance: 13.392 1.792 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 77: @@ -178520,7 +178791,7 @@ 77: There were 3 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178547,12 +178818,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.8 +77: Time: 0.036 0.036 99.9 77: (ns/day) (hour/ns) -77: Performance: 151.073 0.159 +77: Performance: 40.716 0.589 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (127 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (331 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -178572,7 +178843,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178599,9 +178870,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.017 99.9 +77: Time: 0.051 0.051 99.8 77: (ns/day) (hour/ns) -77: Performance: 84.072 0.285 +77: Performance: 29.020 0.827 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178620,7 +178891,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178647,9 +178918,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.024 0.024 99.7 77: (ns/day) (hour/ns) -77: Performance: 115.434 0.208 +77: Performance: 61.442 0.391 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178670,7 +178941,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178697,9 +178968,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.9 +77: Time: 0.032 0.032 99.8 77: (ns/day) (hour/ns) -77: Performance: 94.249 0.255 +77: Performance: 46.343 0.518 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178721,7 +178992,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178748,9 +179019,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.8 +77: Time: 0.033 0.033 99.9 77: (ns/day) (hour/ns) -77: Performance: 130.422 0.184 +77: Performance: 45.102 0.532 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 77: @@ -178772,7 +179043,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178798,10 +179069,12 @@ 77: 77: Writing final coordinates. 77: +77: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.8 +77: Time: 0.049 0.049 99.9 77: (ns/day) (hour/ns) -77: Performance: 162.339 0.148 +77: Performance: 29.730 0.807 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 77: @@ -178823,7 +179096,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -178850,12 +179123,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.030 0.031 99.7 77: (ns/day) (hour/ns) -77: Performance: 111.889 0.214 +77: Performance: 48.112 0.499 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (128 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (330 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -178870,7 +179143,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -178898,9 +179171,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.7 +77: Time: 0.092 0.092 99.9 77: (ns/day) (hour/ns) -77: Performance: 148.936 0.161 +77: Performance: 15.980 1.502 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178914,7 +179187,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -178941,10 +179214,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 13 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.034 0.034 99.7 77: (ns/day) (hour/ns) -77: Performance: 108.971 0.220 +77: Performance: 43.571 0.551 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178968,7 +179244,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -178996,9 +179272,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.021 0.021 99.6 77: (ns/day) (hour/ns) -77: Performance: 110.760 0.217 +77: Performance: 69.641 0.345 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179023,7 +179299,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179051,9 +179327,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.8 +77: Time: 0.039 0.039 99.8 77: (ns/day) (hour/ns) -77: Performance: 125.348 0.191 +77: Performance: 37.456 0.641 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 77: @@ -179078,7 +179354,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179106,9 +179382,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.8 +77: Time: 0.054 0.054 99.9 77: (ns/day) (hour/ns) -77: Performance: 104.776 0.229 +77: Performance: 27.114 0.885 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 77: @@ -179133,7 +179409,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179161,12 +179437,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.8 +77: Time: 0.031 0.031 99.7 77: (ns/day) (hour/ns) -77: Performance: 140.483 0.171 +77: Performance: 47.807 0.502 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (119 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (380 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -179189,7 +179465,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179217,9 +179493,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.018 0.018 99.8 +77: Time: 0.023 0.023 99.6 77: (ns/day) (hour/ns) -77: Performance: 82.950 0.289 +77: Performance: 63.494 0.378 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179241,7 +179517,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179269,9 +179545,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.038 0.038 99.8 77: (ns/day) (hour/ns) -77: Performance: 187.926 0.128 +77: Performance: 38.913 0.617 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179295,7 +179571,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179323,9 +179599,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.6 +77: Time: 0.031 0.031 99.7 77: (ns/day) (hour/ns) -77: Performance: 124.509 0.193 +77: Performance: 47.374 0.507 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179350,7 +179626,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179378,9 +179654,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.7 +77: Time: 0.041 0.041 99.8 77: (ns/day) (hour/ns) -77: Performance: 156.313 0.154 +77: Performance: 36.169 0.664 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 77: @@ -179405,7 +179681,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179433,9 +179709,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.017 99.8 +77: Time: 0.027 0.027 99.7 77: (ns/day) (hour/ns) -77: Performance: 85.285 0.281 +77: Performance: 54.958 0.437 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 77: @@ -179460,7 +179736,7 @@ 77: There were 2 NOTEs 77: 77: There was 1 WARNING -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179488,12 +179764,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.7 +77: Time: 0.025 0.026 99.7 77: (ns/day) (hour/ns) -77: Performance: 148.631 0.161 +77: Performance: 57.558 0.417 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (121 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (258 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -179508,7 +179784,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179536,9 +179812,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.023 0.023 99.7 77: (ns/day) (hour/ns) -77: Performance: 111.911 0.214 +77: Performance: 62.782 0.382 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179552,7 +179828,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179580,9 +179856,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.7 +77: Time: 0.021 0.022 99.6 77: (ns/day) (hour/ns) -77: Performance: 108.476 0.221 +77: Performance: 68.218 0.352 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179598,7 +179874,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179626,9 +179902,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.016 0.016 99.8 +77: Time: 0.022 0.022 99.5 77: (ns/day) (hour/ns) -77: Performance: 91.408 0.263 +77: Performance: 67.440 0.356 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179645,7 +179921,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179673,9 +179949,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.029 0.029 99.7 77: (ns/day) (hour/ns) -77: Performance: 109.256 0.220 +77: Performance: 50.990 0.471 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 77: @@ -179692,7 +179968,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179719,10 +179995,12 @@ 77: 77: Writing final coordinates. 77: +77: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.7 +77: Time: 0.029 0.029 99.4 77: (ns/day) (hour/ns) -77: Performance: 151.474 0.158 +77: Performance: 50.909 0.471 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 77: @@ -179739,7 +180017,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179767,12 +180045,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.020 0.020 99.8 +77: Time: 0.051 0.051 99.8 77: (ns/day) (hour/ns) -77: Performance: 74.125 0.324 +77: Performance: 28.950 0.829 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (138 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (223 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -179787,7 +180065,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179815,9 +180093,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.026 0.026 99.7 77: (ns/day) (hour/ns) -77: Performance: 120.943 0.198 +77: Performance: 57.043 0.421 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179831,7 +180109,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179859,9 +180137,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.040 0.040 99.8 77: (ns/day) (hour/ns) -77: Performance: 134.045 0.179 +77: Performance: 36.974 0.649 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179885,7 +180163,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179913,9 +180191,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.8 +77: Time: 0.024 0.024 99.7 77: (ns/day) (hour/ns) -77: Performance: 95.439 0.251 +77: Performance: 60.285 0.398 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179940,7 +180218,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -179968,9 +180246,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.022 0.023 99.6 77: (ns/day) (hour/ns) -77: Performance: 111.619 0.215 +77: Performance: 65.072 0.369 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 77: @@ -179995,7 +180273,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180023,9 +180301,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.8 +77: Time: 0.024 0.024 99.6 77: (ns/day) (hour/ns) -77: Performance: 128.805 0.186 +77: Performance: 60.725 0.395 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 77: @@ -180050,7 +180328,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180078,12 +180356,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.148 0.148 99.9 77: (ns/day) (hour/ns) -77: Performance: 108.908 0.220 +77: Performance: 9.926 2.418 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (120 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (326 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -180104,7 +180382,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180132,9 +180410,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.7 +77: Time: 0.046 0.046 99.8 77: (ns/day) (hour/ns) -77: Performance: 107.020 0.224 +77: Performance: 32.022 0.749 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180154,7 +180432,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180182,9 +180460,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.6 +77: Time: 0.034 0.034 99.7 77: (ns/day) (hour/ns) -77: Performance: 98.688 0.243 +77: Performance: 43.319 0.554 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180214,7 +180492,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180242,9 +180520,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.034 0.034 99.6 77: (ns/day) (hour/ns) -77: Performance: 128.530 0.187 +77: Performance: 42.698 0.562 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180275,7 +180553,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180303,9 +180581,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.035 0.035 99.7 77: (ns/day) (hour/ns) -77: Performance: 126.605 0.190 +77: Performance: 41.543 0.578 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 77: @@ -180336,7 +180614,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180364,9 +180642,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.036 0.036 99.6 77: (ns/day) (hour/ns) -77: Performance: 149.791 0.160 +77: Performance: 40.880 0.587 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 77: @@ -180397,7 +180675,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180425,12 +180703,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.7 +77: Time: 0.031 0.031 99.7 77: (ns/day) (hour/ns) -77: Performance: 140.679 0.171 +77: Performance: 47.906 0.501 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (135 ms) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (280 ms) 77: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -180445,7 +180723,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180473,9 +180751,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.014 99.8 +77: Time: 0.026 0.026 99.6 77: (ns/day) (hour/ns) -77: Performance: 108.622 0.221 +77: Performance: 55.543 0.432 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180489,7 +180767,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180517,9 +180795,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.043 0.043 99.8 77: (ns/day) (hour/ns) -77: Performance: 184.587 0.130 +77: Performance: 34.097 0.704 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180535,7 +180813,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180563,9 +180841,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.7 +77: Time: 0.039 0.039 99.7 77: (ns/day) (hour/ns) -77: Performance: 119.758 0.200 +77: Performance: 37.444 0.641 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180582,7 +180860,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180610,9 +180888,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.068 0.068 99.8 77: (ns/day) (hour/ns) -77: Performance: 109.372 0.219 +77: Performance: 21.542 1.114 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 77: @@ -180629,7 +180907,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180657,9 +180935,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.015 0.015 99.8 +77: Time: 0.055 0.055 99.8 77: (ns/day) (hour/ns) -77: Performance: 100.675 0.238 +77: Performance: 26.681 0.900 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 77: @@ -180676,7 +180954,7 @@ 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: There were 2 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 77: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 77: @@ -180704,18 +180982,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.8 +77: Time: 0.036 0.037 99.5 77: (ns/day) (hour/ns) -77: Performance: 117.658 0.204 +77: Performance: 40.045 0.599 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (132 ms) -77: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2989 ms total) +77: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (371 ms) +77: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (5785 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 25 tests from 1 test suite ran. (3056 ms total) +77: [==========] 25 tests from 1 test suite ran. (5907 ms total) 77: [ PASSED ] 25 tests. -77/85 Test #77: MdrunCoordinationCouplingTests1Rank ....... Passed 3.08 sec +77/85 Test #77: MdrunCoordinationCouplingTests1Rank ....... Passed 5.93 sec test 78 Start 78: MdrunCoordinationCouplingTests2Ranks @@ -180744,7 +181022,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -180775,20 +181053,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 8.4%. +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 1.2%. 78: The balanceable part of the MD step is 53%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 4.4%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 100 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.127 0.064 199.1 +78: Time: 0.078 0.039 199.5 78: (ns/day) (hour/ns) -78: Performance: 22.963 1.045 +78: Performance: 37.737 0.636 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180807,7 +181084,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -180839,18 +181116,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.8%. -78: The balanceable part of the MD step is 50%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: Average load imbalance: 2.4%. +78: The balanceable part of the MD step is 32%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: 78: -78: NOTE: 43 % of the run time was spent communicating energies, +78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.013 0.007 198.2 +78: Time: 0.041 0.021 197.5 78: (ns/day) (hour/ns) -78: Performance: 223.048 0.108 +78: Performance: 70.373 0.341 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180879,7 +181156,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -180910,20 +181187,18 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 6.4%. -78: The balanceable part of the MD step is 42%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.6%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 2.6%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.2%. 78: 78: -78: NOTE: 44 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.011 0.006 197.9 +78: Time: 0.048 0.024 198.0 78: (ns/day) (hour/ns) -78: Performance: 262.125 0.092 +78: Performance: 60.473 0.397 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180953,7 +181228,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -180984,19 +181259,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.3%. -78: The balanceable part of the MD step is 42%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.6%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 6.3%. +78: The balanceable part of the MD step is 41%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 2.6%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: 78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 198.5 +78: Time: 0.041 0.021 199.0 78: (ns/day) (hour/ns) -78: Performance: 113.624 0.211 +78: Performance: 70.836 0.339 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: @@ -181026,7 +181302,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181058,18 +181334,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.2%. -78: The balanceable part of the MD step is 42%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.3%. +78: Average load imbalance: 2.4%. +78: The balanceable part of the MD step is 34%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.8%. 78: 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 100 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 192.9 +78: Time: 0.036 0.018 199.0 78: (ns/day) (hour/ns) -78: Performance: 124.492 0.193 +78: Performance: 80.216 0.299 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: @@ -181099,7 +181375,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181130,23 +181406,22 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 5.4%. -78: The balanceable part of the MD step is 43%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.3%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 0.1%. +78: The balanceable part of the MD step is 39%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.0%. 78: 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 199.1 +78: Time: 0.088 0.044 199.6 78: (ns/day) (hour/ns) -78: Performance: 111.909 0.214 +78: Performance: 33.337 0.720 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (260 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (310 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -181174,7 +181449,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181206,18 +181481,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.1%. -78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.0%. +78: Average load imbalance: 0.5%. +78: The balanceable part of the MD step is 53%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 199.0 +78: Time: 0.077 0.039 198.8 78: (ns/day) (hour/ns) -78: Performance: 111.252 0.216 +78: Performance: 37.881 0.634 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181244,7 +181519,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181275,19 +181550,24 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.1%. -78: The balanceable part of the MD step is 52%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.1%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 15.7%. +78: The balanceable part of the MD step is 34%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 5.4%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: +78: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. 78: -78: NOTE: 60 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 199.2 +78: Time: 0.034 0.017 197.4 78: (ns/day) (hour/ns) -78: Performance: 97.120 0.247 +78: Performance: 84.144 0.285 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181316,7 +181596,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181348,18 +181628,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.1%. -78: The balanceable part of the MD step is 49%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: Average load imbalance: 1.7%. +78: The balanceable part of the MD step is 40%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.014 198.9 +78: Time: 0.047 0.024 198.7 78: (ns/day) (hour/ns) -78: Performance: 101.541 0.236 +78: Performance: 62.390 0.385 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181389,7 +181669,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181420,20 +181700,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 5.4%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.5%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 1.2%. +78: The balanceable part of the MD step is 21%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.009 198.4 +78: Time: 0.041 0.021 198.8 78: (ns/day) (hour/ns) -78: Performance: 164.561 0.146 +78: Performance: 70.498 0.340 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 78: @@ -181463,7 +181742,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181496,17 +181775,17 @@ 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. 78: Average load imbalance: 0.3%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: The balanceable part of the MD step is 43%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: -78: NOTE: 55 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.016 199.1 +78: Time: 0.038 0.019 198.8 78: (ns/day) (hour/ns) -78: Performance: 94.048 0.255 +78: Performance: 76.128 0.315 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 78: @@ -181536,7 +181815,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181567,22 +181846,28 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.5%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.2%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 12.3%. +78: The balanceable part of the MD step is 43%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 5.3%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: +78: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 197.9 +78: Time: 0.058 0.029 199.2 78: (ns/day) (hour/ns) -78: Performance: 108.059 0.222 +78: Performance: 50.743 0.473 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1050 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (471 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -181602,7 +181887,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181634,18 +181919,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.7%. -78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.5%. +78: Average load imbalance: 0.8%. +78: The balanceable part of the MD step is 52%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.4%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.015 199.0 +78: Time: 0.100 0.050 199.5 78: (ns/day) (hour/ns) -78: Performance: 100.465 0.239 +78: Performance: 29.422 0.816 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181664,7 +181949,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181695,19 +181980,22 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.2%. -78: The balanceable part of the MD step is 54%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.2%. -78: +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 13.7%. +78: The balanceable part of the MD step is 38%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 5.3%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: -78: NOTE: 46 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 199.1 +78: Time: 0.045 0.023 198.0 78: (ns/day) (hour/ns) -78: Performance: 121.223 0.198 +78: Performance: 64.437 0.372 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181728,7 +182016,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181759,19 +182047,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.0%. -78: The balanceable part of the MD step is 43%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.4%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 66.9%. +78: The balanceable part of the MD step is 7%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 4.4%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 65 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.045 0.023 199.4 +78: Time: 0.050 0.025 198.4 78: (ns/day) (hour/ns) -78: Performance: 65.047 0.369 +78: Performance: 58.755 0.408 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181793,7 +182081,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181825,18 +182113,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.5%. -78: The balanceable part of the MD step is 47%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.2%. +78: Average load imbalance: 1.1%. +78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 198.4 +78: Time: 0.057 0.028 199.3 78: (ns/day) (hour/ns) -78: Performance: 187.823 0.128 +78: Performance: 51.569 0.465 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 78: @@ -181858,7 +182146,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181889,19 +182177,24 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 4.1%. -78: The balanceable part of the MD step is 47%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.9%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 75.2%. +78: The balanceable part of the MD step is 68%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 50.8%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: +78: NOTE: 50.8 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. 78: -78: NOTE: 44 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 191.3 +78: Time: 0.083 0.041 199.4 78: (ns/day) (hour/ns) -78: Performance: 172.910 0.139 +78: Performance: 35.426 0.677 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 78: @@ -181923,7 +182216,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -181954,22 +182247,22 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.5%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.1%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 8.5%. +78: The balanceable part of the MD step is 41%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 3.5%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.3 +78: Time: 0.054 0.027 198.9 78: (ns/day) (hour/ns) -78: Performance: 189.825 0.126 +78: Performance: 54.228 0.443 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (298 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (367 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -181989,7 +182282,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -182021,18 +182314,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.4%. -78: The balanceable part of the MD step is 57%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.3%. +78: Average load imbalance: 0.1%. +78: The balanceable part of the MD step is 59%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 198.7 +78: Time: 0.037 0.019 198.7 78: (ns/day) (hour/ns) -78: Performance: 123.822 0.194 +78: Performance: 78.556 0.306 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182051,7 +182344,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -182083,18 +182376,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.6%. -78: The balanceable part of the MD step is 53%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: Average load imbalance: 0.3%. +78: The balanceable part of the MD step is 55%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 198.2 +78: Time: 0.048 0.024 197.8 78: (ns/day) (hour/ns) -78: Performance: 116.450 0.206 +78: Performance: 60.166 0.399 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182115,7 +182408,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -182147,18 +182440,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.7%. -78: The balanceable part of the MD step is 45%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.3%. +78: Average load imbalance: 0.2%. +78: The balanceable part of the MD step is 48%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: -78: NOTE: 44 % of the run time was spent communicating energies, +78: NOTE: 61 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.012 0.006 193.6 +78: Time: 0.059 0.045 130.1 78: (ns/day) (hour/ns) -78: Performance: 228.314 0.105 +78: Performance: 32.327 0.742 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182180,7 +182473,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -182212,18 +182505,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.1%. -78: The balanceable part of the MD step is 47%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: Average load imbalance: 2.5%. +78: The balanceable part of the MD step is 44%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.1%. 78: 78: 78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.020 0.010 198.4 +78: Time: 0.041 0.021 196.0 78: (ns/day) (hour/ns) -78: Performance: 148.688 0.161 +78: Performance: 69.620 0.345 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 78: @@ -182245,7 +182538,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -182277,18 +182570,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.0%. -78: The balanceable part of the MD step is 43%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.4%. +78: Average load imbalance: 4.3%. +78: The balanceable part of the MD step is 38%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.6%. 78: 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 196.4 +78: Time: 0.034 0.017 196.3 78: (ns/day) (hour/ns) -78: Performance: 179.924 0.133 +78: Performance: 85.193 0.282 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 78: @@ -182310,7 +182603,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -182341,22 +182634,32 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.7%. -78: The balanceable part of the MD step is 47%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.8%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 18.4%. +78: The balanceable part of the MD step is 51%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 9.4%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: +78: NOTE: 9.4 % of the available CPU time was lost due to load imbalance +78: in the domain decomposition. +78: You can consider manually changing the decomposition (option -dd); +78: e.g. by using fewer domains along the box dimension in which there is +78: considerable inhomogeneity in the simulated system. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 14 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 44 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.015 199.1 +78: Time: 1.314 0.657 199.9 78: (ns/day) (hour/ns) -78: Performance: 100.485 0.239 +78: Performance: 2.235 10.738 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (659 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1580 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -182371,7 +182674,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182401,13 +182704,10 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 46 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.013 199.0 +78: Time: 0.107 0.054 199.0 78: (ns/day) (hour/ns) -78: Performance: 110.193 0.218 +78: Performance: 27.244 0.881 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182421,7 +182721,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182451,13 +182751,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 198.4 +78: Time: 0.060 0.030 199.5 78: (ns/day) (hour/ns) -78: Performance: 114.319 0.210 +78: Performance: 48.737 0.492 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182481,7 +182781,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182511,13 +182811,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 35 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 199.0 +78: Time: 0.046 0.024 196.4 78: (ns/day) (hour/ns) -78: Performance: 124.177 0.193 +78: Performance: 62.100 0.386 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182542,7 +182842,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182572,13 +182872,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 56 % of the run time was spent communicating energies, +78: NOTE: 59 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.015 199.1 +78: Time: 0.082 0.042 195.2 78: (ns/day) (hour/ns) -78: Performance: 95.217 0.252 +78: Performance: 34.887 0.688 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 78: @@ -182603,7 +182903,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182633,13 +182933,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.020 0.010 198.8 +78: Time: 0.063 0.032 199.2 78: (ns/day) (hour/ns) -78: Performance: 143.341 0.167 +78: Performance: 46.238 0.519 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 78: @@ -182664,7 +182964,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182694,16 +182994,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 55 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.038 0.019 199.4 +78: Time: 0.111 0.055 199.5 78: (ns/day) (hour/ns) -78: Performance: 77.295 0.310 +78: Performance: 26.498 0.906 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (564 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (554 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -182726,7 +183026,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182756,13 +183056,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 56 % of the run time was spent communicating energies, +78: NOTE: 54 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.015 198.8 +78: Time: 0.101 0.051 199.1 78: (ns/day) (hour/ns) -78: Performance: 99.457 0.241 +78: Performance: 28.924 0.830 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182784,7 +183084,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182814,13 +183114,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 82 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.038 0.019 199.3 +78: Time: 0.047 0.024 199.0 78: (ns/day) (hour/ns) -78: Performance: 77.625 0.309 +78: Performance: 61.872 0.388 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182844,7 +183144,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182874,13 +183174,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 33 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 197.5 +78: Time: 0.128 0.064 199.2 78: (ns/day) (hour/ns) -78: Performance: 112.304 0.214 +78: Performance: 22.922 1.047 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182905,7 +183205,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182935,13 +183235,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 198.0 +78: Time: 0.076 0.038 199.4 78: (ns/day) (hour/ns) -78: Performance: 106.571 0.225 +78: Performance: 38.686 0.620 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 78: @@ -182966,7 +183266,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -182996,13 +183296,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 74 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.019 178.9 +78: Time: 0.118 0.060 198.2 78: (ns/day) (hour/ns) -78: Performance: 77.610 0.309 +78: Performance: 24.591 0.976 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 78: @@ -183027,7 +183327,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183057,16 +183357,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 53 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 197.6 +78: Time: 0.166 0.083 199.6 78: (ns/day) (hour/ns) -78: Performance: 188.435 0.127 +78: Performance: 17.659 1.359 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (336 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (611 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -183081,7 +183381,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183115,9 +183415,9 @@ 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 198.9 +78: Time: 0.069 0.036 193.8 78: (ns/day) (hour/ns) -78: Performance: 123.095 0.195 +78: Performance: 41.127 0.584 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183131,7 +183431,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183161,13 +183461,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 45 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.8 +78: Time: 0.068 0.035 196.5 78: (ns/day) (hour/ns) -78: Performance: 133.727 0.179 +78: Performance: 42.466 0.565 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183183,7 +183483,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183217,9 +183517,9 @@ 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.011 198.1 +78: Time: 0.051 0.026 195.8 78: (ns/day) (hour/ns) -78: Performance: 128.526 0.187 +78: Performance: 55.997 0.429 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183236,7 +183536,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183266,17 +183566,12 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 14 % of the run time was spent in domain decomposition, -78: 0 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) -78: -78: NOTE: 44 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.395 0.198 199.9 +78: Time: 0.091 0.046 199.3 78: (ns/day) (hour/ns) -78: Performance: 7.430 3.230 +78: Performance: 32.155 0.746 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 78: @@ -183293,7 +183588,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183323,13 +183618,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 58 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 198.4 +78: Time: 0.106 0.053 199.2 78: (ns/day) (hour/ns) -78: Performance: 186.693 0.129 +78: Performance: 27.602 0.869 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 78: @@ -183346,7 +183641,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183376,16 +183671,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 198.7 +78: Time: 0.124 0.062 199.6 78: (ns/day) (hour/ns) -78: Performance: 122.849 0.195 +78: Performance: 23.730 1.011 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1144 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (715 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -183400,7 +183695,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183430,13 +183725,10 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 199.0 +78: Time: 1.440 0.720 199.9 78: (ns/day) (hour/ns) -78: Performance: 111.106 0.216 +78: Performance: 2.040 11.764 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183450,7 +183742,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183480,13 +183772,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 59 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 199.0 +78: Time: 0.044 0.022 199.1 78: (ns/day) (hour/ns) -78: Performance: 98.342 0.244 +78: Performance: 66.795 0.359 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183502,7 +183794,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183532,13 +183824,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 71 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.021 0.011 194.2 +78: Time: 0.040 0.020 196.8 78: (ns/day) (hour/ns) -78: Performance: 134.818 0.178 +78: Performance: 72.507 0.331 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183555,7 +183847,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183585,13 +183877,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 61 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.3 +78: Time: 0.089 0.045 199.2 78: (ns/day) (hour/ns) -78: Performance: 193.489 0.124 +78: Performance: 32.696 0.734 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 78: @@ -183608,7 +183900,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183638,13 +183930,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 61 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.021 0.011 198.7 +78: Time: 0.045 0.023 199.0 78: (ns/day) (hour/ns) -78: Performance: 139.330 0.172 +78: Performance: 64.516 0.372 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 78: @@ -183661,7 +183953,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183691,16 +183983,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 198.4 +78: Time: 0.049 0.024 198.8 78: (ns/day) (hour/ns) -78: Performance: 187.703 0.128 +78: Performance: 59.964 0.400 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (207 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1746 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -183720,7 +184012,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183754,9 +184046,9 @@ 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.026 101.5 +78: Time: 0.054 0.027 199.2 78: (ns/day) (hour/ns) -78: Performance: 57.439 0.418 +78: Performance: 54.157 0.443 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183775,7 +184067,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183805,13 +184097,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 58 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.1 +78: Time: 0.220 0.110 199.7 78: (ns/day) (hour/ns) -78: Performance: 193.720 0.124 +78: Performance: 13.313 1.803 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183840,7 +184132,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183870,13 +184162,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 62 % of the run time was spent communicating energies, +78: NOTE: 66 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.015 199.2 +78: Time: 0.111 0.087 126.8 78: (ns/day) (hour/ns) -78: Performance: 95.103 0.252 +78: Performance: 16.812 1.428 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183906,7 +184198,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -183936,13 +184228,12 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.013 0.007 196.4 +78: Time: 0.069 0.035 198.3 78: (ns/day) (hour/ns) -78: Performance: 219.484 0.109 +78: Performance: 42.191 0.569 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 78: @@ -183972,7 +184263,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184002,13 +184293,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 55 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 199.1 +78: Time: 0.072 0.036 199.5 78: (ns/day) (hour/ns) -78: Performance: 98.575 0.243 +78: Performance: 40.699 0.590 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 78: @@ -184038,7 +184329,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184068,16 +184359,15 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 76 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.015 199.0 +78: Time: 0.060 0.030 198.4 78: (ns/day) (hour/ns) -78: Performance: 100.182 0.240 +78: Performance: 48.958 0.490 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (258 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (550 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -184105,7 +184395,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184135,13 +184425,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 64 % of the run time was spent communicating energies, +78: NOTE: 53 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.046 0.023 199.4 +78: Time: 0.076 0.038 199.5 78: (ns/day) (hour/ns) -78: Performance: 63.299 0.379 +78: Performance: 38.581 0.622 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184168,7 +184458,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184198,13 +184488,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 42 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.012 0.006 197.0 +78: Time: 0.067 0.034 195.0 78: (ns/day) (hour/ns) -78: Performance: 235.025 0.102 +78: Performance: 42.854 0.560 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184233,7 +184523,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184263,13 +184553,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 68 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.020 0.010 198.6 +78: Time: 0.033 0.017 197.6 78: (ns/day) (hour/ns) -78: Performance: 145.374 0.165 +78: Performance: 88.986 0.270 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184299,7 +184589,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184329,13 +184619,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 56 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.019 0.010 198.7 +78: Time: 0.237 0.126 188.3 78: (ns/day) (hour/ns) -78: Performance: 153.344 0.157 +78: Performance: 11.670 2.057 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 78: @@ -184365,7 +184655,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184395,13 +184685,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 60 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.016 199.1 +78: Time: 0.086 0.043 199.4 78: (ns/day) (hour/ns) -78: Performance: 93.552 0.257 +78: Performance: 34.120 0.703 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 78: @@ -184431,7 +184721,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184461,16 +184751,15 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.020 0.010 198.0 +78: Time: 0.098 0.049 199.6 78: (ns/day) (hour/ns) -78: Performance: 148.225 0.162 +78: Performance: 29.874 0.803 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (406 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (642 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -184490,7 +184779,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184520,13 +184809,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 65 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.045 0.022 199.4 +78: Time: 0.080 0.040 199.5 78: (ns/day) (hour/ns) -78: Performance: 65.729 0.365 +78: Performance: 36.589 0.656 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184545,7 +184834,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184575,13 +184864,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 70 % of the run time was spent communicating energies, +78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.043 0.032 136.7 +78: Time: 0.045 0.023 196.1 78: (ns/day) (hour/ns) -78: Performance: 46.616 0.515 +78: Performance: 63.638 0.377 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184602,7 +184891,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184636,9 +184925,9 @@ 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.021 0.014 143.8 +78: Time: 0.023 0.012 198.1 78: (ns/day) (hour/ns) -78: Performance: 101.927 0.235 +78: Performance: 125.415 0.191 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184660,7 +184949,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184690,13 +184979,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.017 199.0 +78: Time: 0.057 0.029 199.2 78: (ns/day) (hour/ns) -78: Performance: 86.793 0.277 +78: Performance: 51.109 0.470 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 78: @@ -184718,7 +185007,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184748,13 +185037,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 76 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.031 109.5 +78: Time: 0.078 0.039 198.8 78: (ns/day) (hour/ns) -78: Performance: 47.572 0.505 +78: Performance: 37.273 0.644 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 78: @@ -184776,7 +185065,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184806,16 +185095,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 76 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.033 104.0 +78: Time: 0.046 0.023 198.9 78: (ns/day) (hour/ns) -78: Performance: 45.167 0.531 +78: Performance: 63.794 0.376 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (312 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (262 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -184835,7 +185124,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184865,13 +185154,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 67 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.057 0.045 128.6 +78: Time: 0.067 0.034 199.3 78: (ns/day) (hour/ns) -78: Performance: 32.869 0.730 +78: Performance: 43.662 0.550 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184890,7 +185179,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184920,13 +185209,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 56 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.2 +78: Time: 0.051 0.025 198.7 78: (ns/day) (hour/ns) -78: Performance: 195.745 0.123 +78: Performance: 57.664 0.416 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184947,7 +185236,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -184977,13 +185266,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.010 0.005 194.9 +78: Time: 0.094 0.047 199.5 78: (ns/day) (hour/ns) -78: Performance: 289.223 0.083 +78: Performance: 31.298 0.767 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185005,7 +185294,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185035,13 +185324,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 64 % of the run time was spent communicating energies, +78: NOTE: 45 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 198.8 +78: Time: 0.048 0.025 195.0 78: (ns/day) (hour/ns) -78: Performance: 133.466 0.180 +78: Performance: 59.471 0.404 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 78: @@ -185063,7 +185352,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185093,13 +185382,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 198.4 +78: Time: 0.071 0.036 199.4 78: (ns/day) (hour/ns) -78: Performance: 106.858 0.225 +78: Performance: 41.143 0.583 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 78: @@ -185121,7 +185410,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185151,16 +185440,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 198.0 +78: Time: 0.072 0.036 197.7 78: (ns/day) (hour/ns) -78: Performance: 122.528 0.196 +78: Performance: 40.329 0.595 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (632 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (459 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -185175,7 +185464,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185205,13 +185494,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 44 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.5 +78: Time: 0.124 0.063 199.1 78: (ns/day) (hour/ns) -78: Performance: 208.477 0.115 +78: Performance: 23.487 1.022 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185225,7 +185514,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185255,13 +185544,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.015 199.2 +78: Time: 0.063 0.032 199.3 78: (ns/day) (hour/ns) -78: Performance: 100.648 0.238 +78: Performance: 46.588 0.515 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185285,7 +185574,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185315,13 +185604,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 100 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.5 +78: Time: 0.315 0.158 199.9 78: (ns/day) (hour/ns) -78: Performance: 209.715 0.114 +78: Performance: 9.309 2.578 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185346,7 +185635,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185376,13 +185665,10 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.012 199.1 +78: Time: 0.049 0.024 198.9 78: (ns/day) (hour/ns) -78: Performance: 119.297 0.201 +78: Performance: 59.999 0.400 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 78: @@ -185407,7 +185693,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185437,13 +185723,12 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.017 0.008 198.5 +78: Time: 0.051 0.025 199.3 78: (ns/day) (hour/ns) -78: Performance: 176.491 0.136 +78: Performance: 57.799 0.415 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 78: @@ -185468,7 +185753,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185498,16 +185783,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 76 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.027 126.0 +78: Time: 0.058 0.029 199.2 78: (ns/day) (hour/ns) -78: Performance: 54.487 0.440 +78: Performance: 50.137 0.479 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (583 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (617 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -185530,7 +185812,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185560,13 +185842,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 72 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.033 102.7 +78: Time: 0.040 0.020 199.0 78: (ns/day) (hour/ns) -78: Performance: 44.717 0.537 +78: Performance: 72.649 0.330 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185588,7 +185870,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185618,13 +185900,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 56 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 198.4 +78: Time: 0.030 0.015 198.8 78: (ns/day) (hour/ns) -78: Performance: 210.629 0.114 +78: Performance: 96.959 0.248 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185648,7 +185930,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185678,13 +185960,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.3 +78: Time: 0.045 0.023 199.2 78: (ns/day) (hour/ns) -78: Performance: 193.955 0.124 +78: Performance: 64.439 0.372 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185709,7 +185991,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185739,13 +186021,10 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 198.5 +78: Time: 0.062 0.031 199.3 78: (ns/day) (hour/ns) -78: Performance: 184.355 0.130 +78: Performance: 47.347 0.507 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 78: @@ -185770,7 +186049,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185800,13 +186079,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.015 199.2 +78: Time: 0.048 0.024 199.1 78: (ns/day) (hour/ns) -78: Performance: 94.804 0.253 +78: Performance: 60.413 0.397 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 78: @@ -185831,7 +186110,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185861,16 +186140,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 55 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 194.4 +78: Time: 0.055 0.028 199.3 78: (ns/day) (hour/ns) -78: Performance: 128.445 0.187 +78: Performance: 53.027 0.453 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (264 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (218 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -185885,7 +186161,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185915,13 +186191,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 55 % of the run time was spent communicating energies, +78: NOTE: 44 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 198.9 +78: Time: 0.049 0.025 199.2 78: (ns/day) (hour/ns) -78: Performance: 126.817 0.189 +78: Performance: 59.619 0.403 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185935,7 +186211,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -185965,13 +186241,12 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.015 199.2 +78: Time: 0.051 0.027 187.2 78: (ns/day) (hour/ns) -78: Performance: 100.102 0.240 +78: Performance: 53.817 0.446 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185987,7 +186262,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -186017,13 +186292,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.014 0.007 196.7 +78: Time: 0.056 0.028 199.2 78: (ns/day) (hour/ns) -78: Performance: 207.634 0.116 +78: Performance: 52.286 0.459 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186040,7 +186315,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -186070,13 +186345,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 56 % of the run time was spent communicating energies, +78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.016 199.2 +78: Time: 0.064 0.033 191.8 78: (ns/day) (hour/ns) -78: Performance: 94.723 0.253 +78: Performance: 43.980 0.546 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 78: @@ -186093,7 +186368,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -186123,13 +186398,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 42 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 198.4 +78: Time: 0.048 0.025 196.5 78: (ns/day) (hour/ns) -78: Performance: 182.317 0.132 +78: Performance: 59.615 0.403 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 78: @@ -186146,7 +186421,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -186176,16 +186451,16 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 45 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 199.1 +78: Time: 0.037 0.019 198.8 78: (ns/day) (hour/ns) -78: Performance: 98.128 0.245 +78: Performance: 79.109 0.303 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (667 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (276 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -186200,7 +186475,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -186230,13 +186505,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 45 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.037 0.018 199.2 +78: Time: 0.078 0.039 199.5 78: (ns/day) (hour/ns) -78: Performance: 79.498 0.302 +78: Performance: 37.513 0.640 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186250,7 +186525,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -186280,13 +186555,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.053 0.027 199.5 +78: Time: 0.103 0.052 199.7 78: (ns/day) (hour/ns) -78: Performance: 55.069 0.436 +78: Performance: 28.452 0.844 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186302,7 +186577,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -186332,13 +186607,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.010 0.005 198.0 +78: Time: 0.040 0.020 199.1 78: (ns/day) (hour/ns) -78: Performance: 284.285 0.084 +78: Performance: 72.873 0.329 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186355,7 +186630,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -186389,9 +186664,9 @@ 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.019 0.009 198.6 +78: Time: 0.055 0.028 199.4 78: (ns/day) (hour/ns) -78: Performance: 157.096 0.153 +78: Performance: 53.109 0.452 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 78: @@ -186408,7 +186683,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -186442,9 +186717,9 @@ 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 197.4 +78: Time: 0.048 0.024 199.0 78: (ns/day) (hour/ns) -78: Performance: 189.758 0.126 +78: Performance: 61.378 0.391 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 78: @@ -186461,7 +186736,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -186495,12 +186770,12 @@ 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.008 198.5 +78: Time: 0.055 0.027 199.3 78: (ns/day) (hour/ns) -78: Performance: 190.970 0.126 +78: Performance: 53.517 0.448 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (441 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (286 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -186520,7 +186795,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -186552,15 +186827,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.2%. -78: The balanceable part of the MD step is 62%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.7%. +78: Average load imbalance: 2.6%. +78: The balanceable part of the MD step is 56%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.4%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.015 198.6 +78: Time: 0.073 0.036 199.1 78: (ns/day) (hour/ns) -78: Performance: 95.387 0.252 +78: Performance: 40.312 0.595 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186579,7 +186854,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -186611,15 +186886,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.1%. -78: The balanceable part of the MD step is 60%, load imbalance is computed from this. +78: Average load imbalance: 2.3%. +78: The balanceable part of the MD step is 58%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 1.3%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 194.1 +78: Time: 0.044 0.022 198.3 78: (ns/day) (hour/ns) -78: Performance: 177.181 0.135 +78: Performance: 66.360 0.362 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186648,7 +186923,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -186680,18 +186955,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.6%. -78: The balanceable part of the MD step is 53%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.9%. -78: +78: Average load imbalance: 1.4%. +78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: -78: NOTE: 31 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.047 0.023 199.1 +78: Time: 0.032 0.016 197.8 78: (ns/day) (hour/ns) -78: Performance: 62.877 0.382 +78: Performance: 90.505 0.265 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186721,7 +186993,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -186753,15 +187025,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.9%. -78: The balanceable part of the MD step is 49%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.4%. +78: Average load imbalance: 2.6%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.2%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.033 0.017 198.5 +78: Time: 0.047 0.024 198.2 78: (ns/day) (hour/ns) -78: Performance: 88.923 0.270 +78: Performance: 61.839 0.388 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 78: @@ -186791,7 +187063,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -186822,16 +187094,17 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.6%. -78: The balanceable part of the MD step is 50%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.3%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 7.4%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 3.5%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.019 0.010 197.8 +78: Time: 0.048 0.024 198.2 78: (ns/day) (hour/ns) -78: Performance: 152.031 0.158 +78: Performance: 60.899 0.394 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 78: @@ -186861,7 +187134,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -186893,18 +187166,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.1%. -78: The balanceable part of the MD step is 55%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.1%. +78: Average load imbalance: 0.7%. +78: The balanceable part of the MD step is 47%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 197.6 +78: Time: 0.106 0.053 199.1 78: (ns/day) (hour/ns) -78: Performance: 130.826 0.183 +78: Performance: 27.551 0.871 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (173 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (232 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -186932,7 +187205,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -186963,16 +187236,17 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.1%. -78: The balanceable part of the MD step is 60%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.7%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 5.7%. +78: The balanceable part of the MD step is 57%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 3.3%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.021 0.011 198.2 +78: Time: 0.047 0.024 198.5 78: (ns/day) (hour/ns) -78: Performance: 138.395 0.173 +78: Performance: 62.063 0.387 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186999,7 +187273,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187032,17 +187306,14 @@ 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. 78: Average load imbalance: 1.3%. -78: The balanceable part of the MD step is 61%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.8%. -78: +78: The balanceable part of the MD step is 57%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: -78: NOTE: 65 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.055 0.028 199.2 +78: Time: 0.035 0.018 198.2 78: (ns/day) (hour/ns) -78: Performance: 53.305 0.450 +78: Performance: 82.506 0.291 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187071,7 +187342,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187103,15 +187374,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.3%. -78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.3%. +78: Average load imbalance: 1.1%. +78: The balanceable part of the MD step is 55%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.6%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.015 0.007 197.1 +78: Time: 0.034 0.017 197.7 78: (ns/day) (hour/ns) -78: Performance: 196.222 0.122 +78: Performance: 85.318 0.281 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187141,7 +187412,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187173,15 +187444,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.9%. -78: The balanceable part of the MD step is 55%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.6%. +78: Average load imbalance: 3.6%. +78: The balanceable part of the MD step is 48%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.7%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.017 198.6 +78: Time: 0.042 0.021 198.3 78: (ns/day) (hour/ns) -78: Performance: 86.710 0.277 +78: Performance: 69.702 0.344 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 78: @@ -187211,7 +187482,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187243,15 +187514,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.1%. -78: The balanceable part of the MD step is 55%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: Average load imbalance: 1.3%. +78: The balanceable part of the MD step is 54%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.014 198.2 +78: Time: 0.040 0.020 198.5 78: (ns/day) (hour/ns) -78: Performance: 101.482 0.236 +78: Performance: 73.098 0.328 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 78: @@ -187281,7 +187552,7 @@ 78: There were 3 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187313,18 +187584,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.2%. -78: The balanceable part of the MD step is 55%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: Average load imbalance: 3.2%. +78: The balanceable part of the MD step is 58%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.9%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.017 0.009 196.4 +78: Time: 0.038 0.019 198.3 78: (ns/day) (hour/ns) -78: Performance: 166.186 0.144 +78: Performance: 77.002 0.312 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (450 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (170 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -187344,7 +187615,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187376,18 +187647,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.1%. +78: Average load imbalance: 0.5%. 78: The balanceable part of the MD step is 61%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.0%. -78: +78: Part of the total run time spent waiting due to load imbalance: 0.3%. 78: -78: NOTE: 52 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.055 0.028 198.8 +78: Time: 0.044 0.022 198.6 78: (ns/day) (hour/ns) -78: Performance: 53.290 0.450 +78: Performance: 66.106 0.363 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187406,7 +187674,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187438,15 +187706,15 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.3%. -78: The balanceable part of the MD step is 61%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.8%. +78: Average load imbalance: 1.1%. +78: The balanceable part of the MD step is 59%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.009 194.0 +78: Time: 0.037 0.019 198.1 78: (ns/day) (hour/ns) -78: Performance: 161.577 0.149 +78: Performance: 78.740 0.305 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187467,7 +187735,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187498,17 +187766,16 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 5.3%. -78: The balanceable part of the MD step is 50%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.7%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 2.8%. +78: The balanceable part of the MD step is 59%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.6%. 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 197.3 +78: Time: 0.033 0.016 198.4 78: (ns/day) (hour/ns) -78: Performance: 118.433 0.203 +78: Performance: 89.399 0.268 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187530,7 +187797,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187561,19 +187828,17 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.5%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 5.2%. 78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. -78: +78: Part of the total run time spent waiting due to load imbalance: 2.9%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: -78: NOTE: 10 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.040 0.020 198.3 +78: Time: 0.089 0.045 199.3 78: (ns/day) (hour/ns) -78: Performance: 72.752 0.330 +78: Performance: 32.728 0.733 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 78: @@ -187595,7 +187860,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187626,16 +187891,17 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.0%. -78: The balanceable part of the MD step is 52%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.5%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 5.2%. +78: The balanceable part of the MD step is 57%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 2.9%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.017 0.009 192.4 +78: Time: 0.178 0.089 199.6 78: (ns/day) (hour/ns) -78: Performance: 170.751 0.141 +78: Performance: 16.492 1.455 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 78: @@ -187657,7 +187923,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -187689,21 +187955,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.6%. -78: The balanceable part of the MD step is 48%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.3%. -78: +78: Average load imbalance: 0.9%. +78: The balanceable part of the MD step is 54%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: -78: NOTE: 10 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.011 197.1 +78: Time: 4.885 2.443 200.0 78: (ns/day) (hour/ns) -78: Performance: 128.270 0.187 +78: Performance: 0.601 39.918 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (209 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (2791 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -187718,7 +187981,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -187749,9 +188012,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 198.4 +78: Time: 2.650 1.325 200.0 78: (ns/day) (hour/ns) -78: Performance: 111.681 0.215 +78: Performance: 1.108 21.655 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187765,7 +188028,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -187796,9 +188059,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 194.5 +78: Time: 0.853 0.437 195.2 78: (ns/day) (hour/ns) -78: Performance: 177.892 0.135 +78: Performance: 3.362 7.139 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187822,7 +188085,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -187853,9 +188116,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 197.8 +78: Time: 1.936 0.968 200.0 78: (ns/day) (hour/ns) -78: Performance: 97.312 0.247 +78: Performance: 1.517 15.820 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187880,7 +188143,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -187911,9 +188174,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 197.0 +78: Time: 0.055 0.028 198.4 78: (ns/day) (hour/ns) -78: Performance: 95.763 0.251 +78: Performance: 52.902 0.454 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 78: @@ -187938,7 +188201,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -187969,9 +188232,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.019 0.010 193.8 +78: Time: 0.072 0.036 198.3 78: (ns/day) (hour/ns) -78: Performance: 148.607 0.161 +78: Performance: 40.506 0.592 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 78: @@ -187996,7 +188259,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188027,12 +188290,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 198.0 +78: Time: 0.087 0.044 198.6 78: (ns/day) (hour/ns) -78: Performance: 107.306 0.224 +78: Performance: 33.714 0.712 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (212 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (3142 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -188055,7 +188318,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188086,9 +188349,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.042 0.021 198.6 +78: Time: 0.100 0.050 198.6 78: (ns/day) (hour/ns) -78: Performance: 69.608 0.345 +78: Performance: 29.166 0.823 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188110,7 +188373,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188141,9 +188404,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.021 105.1 +78: Time: 0.072 0.036 198.7 78: (ns/day) (hour/ns) -78: Performance: 68.329 0.351 +78: Performance: 40.683 0.590 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188167,7 +188430,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188198,9 +188461,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.025 117.7 +78: Time: 0.052 0.026 198.3 78: (ns/day) (hour/ns) -78: Performance: 59.648 0.402 +78: Performance: 55.975 0.429 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188225,7 +188488,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188256,9 +188519,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.015 198.0 +78: Time: 0.078 0.039 197.9 78: (ns/day) (hour/ns) -78: Performance: 99.944 0.240 +78: Performance: 37.488 0.640 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 78: @@ -188283,7 +188546,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188314,9 +188577,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 197.4 +78: Time: 0.046 0.023 197.7 78: (ns/day) (hour/ns) -78: Performance: 108.367 0.221 +78: Performance: 62.600 0.383 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 78: @@ -188341,7 +188604,7 @@ 78: There were 2 NOTEs 78: 78: There was 1 WARNING -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188371,16 +188634,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 22 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.055 0.028 198.5 +78: Time: 0.069 0.035 198.5 78: (ns/day) (hour/ns) -78: Performance: 52.718 0.455 +78: Performance: 41.988 0.572 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (295 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (302 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -188395,7 +188655,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188426,9 +188686,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.028 0.014 197.9 +78: Time: 0.062 0.031 198.2 78: (ns/day) (hour/ns) -78: Performance: 105.355 0.228 +78: Performance: 47.261 0.508 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188442,7 +188702,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188473,9 +188733,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.018 156.0 +78: Time: 0.041 0.021 197.6 78: (ns/day) (hour/ns) -78: Performance: 79.865 0.301 +78: Performance: 70.964 0.338 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188491,7 +188751,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188522,9 +188782,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 198.1 +78: Time: 0.061 0.031 198.5 78: (ns/day) (hour/ns) -78: Performance: 124.932 0.192 +78: Performance: 47.968 0.500 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188541,7 +188801,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188572,9 +188832,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.013 198.3 +78: Time: 0.187 0.094 199.5 78: (ns/day) (hour/ns) -78: Performance: 109.251 0.220 +78: Performance: 15.698 1.529 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 78: @@ -188591,7 +188851,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188622,9 +188882,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 197.2 +78: Time: 0.179 0.090 199.4 78: (ns/day) (hour/ns) -78: Performance: 125.213 0.192 +78: Performance: 16.361 1.467 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 78: @@ -188641,7 +188901,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188672,12 +188932,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.034 0.017 198.4 +78: Time: 0.099 0.050 199.1 78: (ns/day) (hour/ns) -78: Performance: 86.081 0.279 +78: Performance: 29.523 0.813 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (186 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (528 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -188692,7 +188952,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188723,9 +188983,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.036 0.018 198.8 +78: Time: 0.090 0.045 199.2 78: (ns/day) (hour/ns) -78: Performance: 81.208 0.296 +78: Performance: 32.459 0.739 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188739,7 +188999,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188770,9 +189030,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.024 0.012 197.9 +78: Time: 0.049 0.025 198.2 78: (ns/day) (hour/ns) -78: Performance: 123.086 0.195 +78: Performance: 59.930 0.400 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188796,7 +189056,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188826,10 +189086,12 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 198.0 +78: Time: 0.062 0.031 198.0 78: (ns/day) (hour/ns) -78: Performance: 116.005 0.207 +78: Performance: 47.109 0.509 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188854,7 +189116,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188885,9 +189147,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.009 197.2 +78: Time: 0.065 0.033 198.6 78: (ns/day) (hour/ns) -78: Performance: 163.763 0.147 +78: Performance: 44.760 0.536 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 78: @@ -188912,7 +189174,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -188943,9 +189205,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 198.0 +78: Time: 0.063 0.032 198.5 78: (ns/day) (hour/ns) -78: Performance: 115.216 0.208 +78: Performance: 46.283 0.519 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 78: @@ -188970,7 +189232,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189000,16 +189262,13 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.062 0.031 199.2 +78: Time: 0.060 0.030 198.7 78: (ns/day) (hour/ns) -78: Performance: 46.924 0.511 +78: Performance: 48.281 0.497 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (217 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (291 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -189030,7 +189289,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189061,9 +189320,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.019 0.010 197.5 +78: Time: 0.076 0.038 198.3 78: (ns/day) (hour/ns) -78: Performance: 150.528 0.159 +78: Performance: 38.152 0.629 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189083,7 +189342,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189114,9 +189373,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 197.9 +78: Time: 0.067 0.034 197.7 78: (ns/day) (hour/ns) -78: Performance: 113.774 0.211 +78: Performance: 43.448 0.552 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189146,7 +189405,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189177,9 +189436,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 197.8 +78: Time: 0.045 0.023 197.5 78: (ns/day) (hour/ns) -78: Performance: 114.886 0.209 +78: Performance: 64.585 0.372 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189210,7 +189469,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189240,10 +189499,12 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.032 0.016 198.3 +78: Time: 0.077 0.039 198.4 78: (ns/day) (hour/ns) -78: Performance: 92.379 0.260 +78: Performance: 37.778 0.635 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 78: @@ -189274,7 +189535,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189305,9 +189566,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.031 0.016 198.2 +78: Time: 0.110 0.055 198.9 78: (ns/day) (hour/ns) -78: Performance: 92.895 0.258 +78: Performance: 26.584 0.903 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 78: @@ -189338,7 +189599,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189369,12 +189630,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.040 0.020 198.6 +78: Time: 0.083 0.042 197.9 78: (ns/day) (hour/ns) -78: Performance: 72.365 0.332 +78: Performance: 35.064 0.684 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (205 ms) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (317 ms) 78: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -189389,7 +189650,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189420,9 +189681,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.056 0.028 199.2 +78: Time: 0.051 0.026 198.4 78: (ns/day) (hour/ns) -78: Performance: 52.559 0.457 +78: Performance: 57.558 0.417 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189436,7 +189697,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189467,9 +189728,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.032 0.016 198.4 +78: Time: 0.043 0.022 197.2 78: (ns/day) (hour/ns) -78: Performance: 92.047 0.261 +78: Performance: 67.651 0.355 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189485,7 +189746,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189516,9 +189777,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.009 197.1 +78: Time: 0.041 0.021 196.5 78: (ns/day) (hour/ns) -78: Performance: 159.893 0.150 +78: Performance: 69.604 0.345 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189535,7 +189796,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189566,9 +189827,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.030 0.015 198.2 +78: Time: 0.047 0.024 198.2 78: (ns/day) (hour/ns) -78: Performance: 98.507 0.244 +78: Performance: 61.832 0.388 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 78: @@ -189585,7 +189846,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189616,9 +189877,9 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.015 198.3 +78: Time: 0.049 0.025 198.3 78: (ns/day) (hour/ns) -78: Performance: 100.820 0.238 +78: Performance: 59.193 0.405 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 78: @@ -189635,7 +189896,7 @@ 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: There were 2 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 78: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 78: @@ -189665,19 +189926,21 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.014 198.3 +78: Time: 0.050 0.025 197.1 78: (ns/day) (hour/ns) -78: Performance: 102.184 0.235 +78: Performance: 58.384 0.411 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (198 ms) -78: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (10240 ms total) +78: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (213 ms) +78: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (17667 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 25 tests from 1 test suite ran. (10305 ms total) +78: [==========] 25 tests from 1 test suite ran. (17846 ms total) 78: [ PASSED ] 25 tests. -78/85 Test #78: MdrunCoordinationCouplingTests2Ranks ...... Passed 10.33 sec +78/85 Test #78: MdrunCoordinationCouplingTests2Ranks ...... Passed 17.87 sec test 79 Start 79: MdrunCoordinationConstraintsTests1Rank @@ -189713,7 +189976,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -189741,10 +190004,12 @@ 79: 79: Writing final coordinates. 79: +79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.7 +79: Time: 0.041 0.042 99.7 79: (ns/day) (hour/ns) -79: Performance: 80.546 0.298 +79: Performance: 35.327 0.679 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189770,7 +190035,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -189799,9 +190064,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.7 +79: Time: 0.023 0.024 99.5 79: (ns/day) (hour/ns) -79: Performance: 81.792 0.293 +79: Performance: 62.323 0.385 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189837,7 +190102,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -189866,9 +190131,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.6 +79: Time: 0.020 0.020 99.5 79: (ns/day) (hour/ns) -79: Performance: 126.926 0.189 +79: Performance: 72.354 0.332 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189905,7 +190170,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -189934,9 +190199,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.6 +79: Time: 0.041 0.041 99.8 79: (ns/day) (hour/ns) -79: Performance: 111.132 0.216 +79: Performance: 35.454 0.677 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: @@ -189973,7 +190238,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190002,9 +190267,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.6 +79: Time: 0.048 0.049 99.8 79: (ns/day) (hour/ns) -79: Performance: 119.331 0.201 +79: Performance: 30.284 0.793 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: @@ -190041,7 +190306,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190070,12 +190335,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.1 +79: Time: 0.167 0.167 99.9 79: (ns/day) (hour/ns) -79: Performance: 126.102 0.190 +79: Performance: 8.802 2.727 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2482 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (5951 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -190102,7 +190367,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190131,9 +190396,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.5 +79: Time: 0.044 0.044 99.7 79: (ns/day) (hour/ns) -79: Performance: 131.544 0.182 +79: Performance: 33.173 0.723 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190159,7 +190424,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190188,9 +190453,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 98.4 +79: Time: 0.028 0.028 99.6 79: (ns/day) (hour/ns) -79: Performance: 216.632 0.111 +79: Performance: 52.813 0.454 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190218,7 +190483,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190247,9 +190512,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 98.2 +79: Time: 0.440 0.440 100.0 79: (ns/day) (hour/ns) -79: Performance: 238.496 0.101 +79: Performance: 3.341 7.185 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190278,7 +190543,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190307,9 +190572,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.4 +79: Time: 0.021 0.021 99.5 79: (ns/day) (hour/ns) -79: Performance: 161.925 0.148 +79: Performance: 70.694 0.339 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: @@ -190338,7 +190603,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190367,9 +190632,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.4 +79: Time: 0.038 0.038 99.8 79: (ns/day) (hour/ns) -79: Performance: 158.195 0.152 +79: Performance: 39.034 0.615 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: @@ -190398,7 +190663,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190427,12 +190692,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.3 +79: Time: 0.024 0.024 99.5 79: (ns/day) (hour/ns) -79: Performance: 193.925 0.124 +79: Performance: 62.091 0.387 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1855 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (5701 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -190459,7 +190724,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190488,9 +190753,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.029 99.8 +79: Time: 0.051 0.051 99.7 79: (ns/day) (hour/ns) -79: Performance: 51.437 0.467 +79: Performance: 28.534 0.841 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190516,7 +190781,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190545,9 +190810,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 98.7 +79: Time: 0.018 0.019 98.9 79: (ns/day) (hour/ns) -79: Performance: 159.588 0.150 +79: Performance: 78.913 0.304 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190575,7 +190840,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190604,9 +190869,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.6 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 116.334 0.206 +79: Performance: 74.462 0.322 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190635,7 +190900,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190664,9 +190929,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.1 +79: Time: 0.047 0.047 99.8 79: (ns/day) (hour/ns) -79: Performance: 122.553 0.196 +79: Performance: 31.209 0.769 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: @@ -190695,7 +190960,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190724,9 +190989,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 98.8 +79: Time: 0.016 0.016 99.5 79: (ns/day) (hour/ns) -79: Performance: 127.803 0.188 +79: Performance: 90.816 0.264 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: @@ -190755,7 +191020,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -190784,12 +191049,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.6 +79: Time: 0.028 0.028 99.5 79: (ns/day) (hour/ns) -79: Performance: 108.212 0.222 +79: Performance: 51.738 0.464 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2201 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4197 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -190811,7 +191076,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -190841,9 +191106,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.5 +79: Time: 0.019 0.019 99.5 79: (ns/day) (hour/ns) -79: Performance: 144.942 0.166 +79: Performance: 76.872 0.312 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190864,7 +191129,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -190894,9 +191159,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.5 +79: Time: 0.018 0.018 99.4 79: (ns/day) (hour/ns) -79: Performance: 108.058 0.222 +79: Performance: 81.370 0.295 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190927,7 +191192,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -190957,9 +191222,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.4 +79: Time: 0.028 0.028 99.4 79: (ns/day) (hour/ns) -79: Performance: 147.910 0.162 +79: Performance: 52.346 0.458 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190991,7 +191256,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191021,9 +191286,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.5 +79: Time: 0.481 0.481 100.0 79: (ns/day) (hour/ns) -79: Performance: 151.392 0.159 +79: Performance: 3.052 7.863 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: @@ -191055,7 +191320,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191085,9 +191350,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.7 +79: Time: 2.061 2.061 100.0 79: (ns/day) (hour/ns) -79: Performance: 86.733 0.277 +79: Performance: 0.713 33.684 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: @@ -191119,7 +191384,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191149,12 +191414,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 97.9 +79: Time: 0.878 0.878 100.0 79: (ns/day) (hour/ns) -79: Performance: 112.619 0.213 +79: Performance: 1.673 14.347 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2778 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (7622 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -191176,7 +191441,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191206,9 +191471,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.5 +79: Time: 0.078 0.078 99.9 79: (ns/day) (hour/ns) -79: Performance: 135.881 0.177 +79: Performance: 18.904 1.270 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191229,7 +191494,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191259,9 +191524,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 98.5 +79: Time: 0.012 0.012 99.4 79: (ns/day) (hour/ns) -79: Performance: 198.013 0.121 +79: Performance: 119.458 0.201 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191284,7 +191549,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191314,9 +191579,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.087 0.087 99.9 +79: Time: 0.014 0.014 99.3 79: (ns/day) (hour/ns) -79: Performance: 16.878 1.422 +79: Performance: 104.343 0.230 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191340,7 +191605,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191370,9 +191635,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.6 +79: Time: 0.037 0.038 99.7 79: (ns/day) (hour/ns) -79: Performance: 96.569 0.249 +79: Performance: 39.122 0.613 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: @@ -191396,7 +191661,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191426,9 +191691,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.5 +79: Time: 0.027 0.027 99.6 79: (ns/day) (hour/ns) -79: Performance: 130.862 0.183 +79: Performance: 53.809 0.446 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: @@ -191452,7 +191717,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191482,12 +191747,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.3 +79: Time: 0.026 0.026 99.5 79: (ns/day) (hour/ns) -79: Performance: 179.296 0.134 +79: Performance: 56.890 0.422 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2425 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3421 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -191509,7 +191774,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191539,9 +191804,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.6 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 106.727 0.225 +79: Performance: 74.615 0.322 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191562,7 +191827,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191592,9 +191857,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.063 0.063 99.8 79: (ns/day) (hour/ns) -79: Performance: 205.005 0.117 +79: Performance: 23.373 1.027 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191617,7 +191882,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191647,9 +191912,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.8 +79: Time: 0.051 0.051 99.7 79: (ns/day) (hour/ns) -79: Performance: 59.694 0.402 +79: Performance: 28.960 0.829 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191673,7 +191938,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191703,9 +191968,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.6 +79: Time: 0.031 0.031 99.0 79: (ns/day) (hour/ns) -79: Performance: 107.453 0.223 +79: Performance: 46.814 0.513 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: @@ -191729,7 +191994,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191759,9 +192024,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.6 +79: Time: 0.022 0.022 99.5 79: (ns/day) (hour/ns) -79: Performance: 108.124 0.222 +79: Performance: 65.760 0.365 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: @@ -191785,7 +192050,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191815,12 +192080,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.5 +79: Time: 0.019 0.019 99.5 79: (ns/day) (hour/ns) -79: Performance: 108.808 0.221 +79: Performance: 77.192 0.311 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2152 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4013 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -191842,7 +192107,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191872,9 +192137,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.010 99.4 +79: Time: 0.030 0.030 99.7 79: (ns/day) (hour/ns) -79: Performance: 153.969 0.156 +79: Performance: 49.537 0.484 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191895,7 +192160,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191925,9 +192190,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.6 +79: Time: 0.018 0.018 99.5 79: (ns/day) (hour/ns) -79: Performance: 95.664 0.251 +79: Performance: 80.768 0.297 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191958,7 +192223,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -191988,9 +192253,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 188.605 0.127 +79: Performance: 74.893 0.320 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192022,7 +192287,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192052,9 +192317,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.023 0.023 99.7 79: (ns/day) (hour/ns) -79: Performance: 158.954 0.151 +79: Performance: 62.835 0.382 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: @@ -192086,7 +192351,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192116,9 +192381,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.3 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 161.598 0.149 +79: Performance: 74.919 0.320 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: @@ -192150,7 +192415,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192180,12 +192445,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.5 +79: Time: 0.027 0.027 99.8 79: (ns/day) (hour/ns) -79: Performance: 148.048 0.162 +79: Performance: 54.710 0.439 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2037 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3705 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -192207,7 +192472,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192237,9 +192502,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.6 +79: Time: 0.031 0.031 99.8 79: (ns/day) (hour/ns) -79: Performance: 119.218 0.201 +79: Performance: 46.722 0.514 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192260,7 +192525,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192290,9 +192555,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.6 +79: Time: 0.011 0.011 99.5 79: (ns/day) (hour/ns) -79: Performance: 109.775 0.219 +79: Performance: 133.653 0.180 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192315,7 +192580,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192344,13 +192609,10 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 38 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 136.790 0.175 +79: Performance: 115.812 0.207 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192374,7 +192636,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192404,9 +192666,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.5 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 132.740 0.181 +79: Performance: 74.897 0.320 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: @@ -192430,7 +192692,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192460,9 +192722,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.6 +79: Time: 0.023 0.023 99.7 79: (ns/day) (hour/ns) -79: Performance: 116.651 0.206 +79: Performance: 63.099 0.380 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: @@ -192486,7 +192748,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192516,12 +192778,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.020 0.020 99.7 79: (ns/day) (hour/ns) -79: Performance: 165.902 0.145 +79: Performance: 72.872 0.329 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2327 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3089 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -192543,7 +192805,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192573,9 +192835,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.8 +79: Time: 0.042 0.042 99.8 79: (ns/day) (hour/ns) -79: Performance: 64.350 0.373 +79: Performance: 35.310 0.680 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192596,7 +192858,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192626,9 +192888,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 98.2 +79: Time: 0.016 0.016 99.4 79: (ns/day) (hour/ns) -79: Performance: 211.023 0.114 +79: Performance: 94.082 0.255 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192651,7 +192913,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192681,9 +192943,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.015 0.015 99.5 79: (ns/day) (hour/ns) -79: Performance: 194.200 0.124 +79: Performance: 99.291 0.242 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192707,7 +192969,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192737,9 +192999,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.045 0.045 99.8 79: (ns/day) (hour/ns) -79: Performance: 158.836 0.151 +79: Performance: 32.301 0.743 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: @@ -192763,7 +193025,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192793,9 +193055,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.4 +79: Time: 0.021 0.021 99.6 79: (ns/day) (hour/ns) -79: Performance: 197.683 0.121 +79: Performance: 68.907 0.348 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: @@ -192819,7 +193081,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -192849,12 +193111,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.136 0.136 99.9 79: (ns/day) (hour/ns) -79: Performance: 186.538 0.129 +79: Performance: 10.814 2.219 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1862 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3511 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -192881,7 +193143,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -192910,9 +193172,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.025 0.025 99.7 79: (ns/day) (hour/ns) -79: Performance: 109.296 0.220 +79: Performance: 58.774 0.408 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192938,7 +193200,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -192967,9 +193229,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.050 0.050 99.9 79: (ns/day) (hour/ns) -79: Performance: 157.992 0.152 +79: Performance: 29.485 0.814 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193005,7 +193267,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -193034,9 +193296,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.3 +79: Time: 0.058 0.058 99.9 79: (ns/day) (hour/ns) -79: Performance: 114.812 0.209 +79: Performance: 25.430 0.944 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193073,7 +193335,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -193102,9 +193364,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 3.380 3.380 100.0 79: (ns/day) (hour/ns) -79: Performance: 102.600 0.234 +79: Performance: 0.435 55.228 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: @@ -193141,7 +193403,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -193170,9 +193432,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.7 +79: Time: 1.079 1.079 100.0 79: (ns/day) (hour/ns) -79: Performance: 139.087 0.173 +79: Performance: 1.362 17.627 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: @@ -193209,7 +193471,7 @@ 79: 79: 79: There were 5 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -193238,12 +193500,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.7 +79: Time: 2.769 2.769 100.0 79: (ns/day) (hour/ns) -79: Performance: 145.961 0.164 +79: Performance: 0.530 45.244 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1901 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (11600 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -193270,7 +193532,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -193299,9 +193561,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.7 +79: Time: 1.683 1.683 100.0 79: (ns/day) (hour/ns) -79: Performance: 138.139 0.174 +79: Performance: 0.873 27.500 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193327,7 +193589,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -193356,9 +193618,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.072 0.072 99.9 79: (ns/day) (hour/ns) -79: Performance: 155.582 0.154 +79: Performance: 20.270 1.184 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193386,7 +193648,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -193415,9 +193677,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.6 +79: Time: 0.050 0.050 99.9 79: (ns/day) (hour/ns) -79: Performance: 159.887 0.150 +79: Performance: 29.127 0.824 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193446,7 +193708,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -193475,9 +193737,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.8 +79: Time: 0.055 0.056 99.9 79: (ns/day) (hour/ns) -79: Performance: 122.892 0.195 +79: Performance: 26.445 0.908 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: @@ -193506,7 +193768,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -193535,9 +193797,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.606 0.606 100.0 79: (ns/day) (hour/ns) -79: Performance: 98.225 0.244 +79: Performance: 2.423 9.905 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: @@ -193566,7 +193828,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -193595,12 +193857,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 1.163 1.163 100.0 79: (ns/day) (hour/ns) -79: Performance: 96.169 0.250 +79: Performance: 1.262 19.010 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1863 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (10469 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -193622,7 +193884,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -193652,9 +193914,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.7 +79: Time: 0.077 0.077 99.9 79: (ns/day) (hour/ns) -79: Performance: 137.277 0.175 +79: Performance: 18.995 1.263 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193675,7 +193937,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -193705,9 +193967,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.6 +79: Time: 0.074 0.074 99.9 79: (ns/day) (hour/ns) -79: Performance: 151.810 0.158 +79: Performance: 19.750 1.215 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193738,7 +194000,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -193768,9 +194030,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.6 +79: Time: 0.040 0.040 99.8 79: (ns/day) (hour/ns) -79: Performance: 164.590 0.146 +79: Performance: 36.369 0.660 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193802,7 +194064,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -193832,9 +194094,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.387 0.387 100.0 79: (ns/day) (hour/ns) -79: Performance: 89.633 0.268 +79: Performance: 3.796 6.322 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: @@ -193866,7 +194128,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -193896,9 +194158,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.096 0.096 99.9 79: (ns/day) (hour/ns) -79: Performance: 89.208 0.269 +79: Performance: 15.326 1.566 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: @@ -193930,7 +194192,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -193960,12 +194222,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.045 0.045 99.7 79: (ns/day) (hour/ns) -79: Performance: 82.440 0.291 +79: Performance: 32.419 0.740 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2094 ms) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (7025 ms) 79: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -193987,7 +194249,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -194017,9 +194279,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.7 +79: Time: 0.098 0.098 99.9 79: (ns/day) (hour/ns) -79: Performance: 121.518 0.198 +79: Performance: 15.034 1.596 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194040,7 +194302,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -194070,9 +194332,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.024 0.024 99.5 79: (ns/day) (hour/ns) -79: Performance: 95.630 0.251 +79: Performance: 61.463 0.390 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194095,7 +194357,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -194125,9 +194387,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.6 +79: Time: 0.040 0.040 99.2 79: (ns/day) (hour/ns) -79: Performance: 151.623 0.158 +79: Performance: 36.308 0.661 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194151,7 +194413,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -194181,9 +194443,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.042 0.042 99.7 79: (ns/day) (hour/ns) -79: Performance: 100.052 0.240 +79: Performance: 35.100 0.684 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: @@ -194207,7 +194469,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -194237,9 +194499,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.8 +79: Time: 1.039 1.039 100.0 79: (ns/day) (hour/ns) -79: Performance: 87.780 0.273 +79: Performance: 1.413 16.982 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: @@ -194263,7 +194525,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 79: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 79: @@ -194293,18 +194555,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 2.413 2.413 100.0 79: (ns/day) (hour/ns) -79: Performance: 104.138 0.230 +79: Performance: 0.609 39.433 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2094 ms) -79: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (28076 ms total) +79: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (9136 ms) +79: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (79446 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 13 tests from 1 test suite ran. (28141 ms total) +79: [==========] 13 tests from 1 test suite ran. (79594 ms total) 79: [ PASSED ] 13 tests. -79/85 Test #79: MdrunCoordinationConstraintsTests1Rank .... Passed 28.17 sec +79/85 Test #79: MdrunCoordinationConstraintsTests1Rank .... Passed 79.63 sec test 80 Start 80: MdrunCoordinationConstraintsTests2Ranks @@ -194340,7 +194602,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -194374,18 +194636,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 2.7%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 100 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.012 198.9 +80: Time: 2.435 1.217 200.0 80: (ns/day) (hour/ns) -80: Performance: 117.760 0.204 +80: Performance: 1.206 19.893 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194411,7 +194673,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -194445,18 +194707,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 3.4%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 198.9 +80: Time: 0.770 0.396 194.5 80: (ns/day) (hour/ns) -80: Performance: 127.264 0.189 +80: Performance: 3.708 6.472 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194492,7 +194754,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -194526,18 +194788,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 2.7%. +80: The balanceable part of the MD step is 39%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 57 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.016 198.6 +80: Time: 0.149 0.074 199.5 80: (ns/day) (hour/ns) -80: Performance: 89.733 0.267 +80: Performance: 19.723 1.217 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194574,7 +194836,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -194607,19 +194869,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 7.3%. +80: The balanceable part of the MD step is 40%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.9%. 80: 80: -80: NOTE: 63 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.038 0.019 199.2 +80: Time: 0.089 0.045 199.5 80: (ns/day) (hour/ns) -80: Performance: 77.626 0.309 +80: Performance: 32.961 0.728 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: @@ -194656,7 +194918,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -194690,18 +194952,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 39%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 199.0 +80: Time: 0.072 0.036 199.2 80: (ns/day) (hour/ns) -80: Performance: 105.735 0.227 +80: Performance: 40.542 0.592 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: @@ -194738,7 +195000,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -194772,21 +195034,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: Average load imbalance: 1.4%. +80: The balanceable part of the MD step is 36%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: -80: NOTE: 54 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.7 +80: Time: 0.033 0.016 198.0 80: (ns/day) (hour/ns) -80: Performance: 139.230 0.172 +80: Performance: 89.448 0.268 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2621 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (7604 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -194813,7 +195075,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -194846,19 +195108,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.8%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 5.4%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.3%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 53 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.219 0.109 199.9 +80: Time: 0.123 0.062 198.8 80: (ns/day) (hour/ns) -80: Performance: 13.431 1.787 +80: Performance: 23.764 1.010 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194884,7 +195146,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -194918,18 +195180,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 3.2%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 52 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 198.1 +80: Time: 0.118 0.059 199.4 80: (ns/day) (hour/ns) -80: Performance: 127.518 0.188 +80: Performance: 24.756 0.969 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194957,7 +195219,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -194990,19 +195252,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 6.2%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.8%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 198.8 +80: Time: 0.057 0.028 198.7 80: (ns/day) (hour/ns) -80: Performance: 123.197 0.195 +80: Performance: 51.653 0.465 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195031,7 +195293,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -195064,19 +195326,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 4.3%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.0%. 80: 80: -80: NOTE: 60 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 198.9 +80: Time: 0.051 0.026 199.0 80: (ns/day) (hour/ns) -80: Performance: 103.806 0.231 +80: Performance: 56.876 0.422 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: @@ -195105,7 +195367,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -195138,19 +195400,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 5.3%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.3%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.010 198.4 +80: Time: 0.101 0.051 199.5 80: (ns/day) (hour/ns) -80: Performance: 141.817 0.169 +80: Performance: 28.968 0.829 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: @@ -195179,7 +195441,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -195213,21 +195475,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 198.7 +80: Time: 0.077 0.038 199.2 80: (ns/day) (hour/ns) -80: Performance: 86.971 0.276 +80: Performance: 38.158 0.629 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2505 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (6709 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -195254,7 +195516,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -195288,18 +195550,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 53 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 198.6 +80: Time: 0.043 0.022 199.0 80: (ns/day) (hour/ns) -80: Performance: 134.499 0.178 +80: Performance: 67.429 0.356 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195325,7 +195587,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -195359,18 +195621,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. +80: Average load imbalance: 1.1%. 80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 53 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 198.8 +80: Time: 0.100 0.050 199.3 80: (ns/day) (hour/ns) -80: Performance: 123.704 0.194 +80: Performance: 29.374 0.817 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195398,7 +195660,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -195431,19 +195693,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 4.7%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.3%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 60 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.011 198.8 +80: Time: 0.063 0.031 198.9 80: (ns/day) (hour/ns) -80: Performance: 129.563 0.185 +80: Performance: 46.644 0.515 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195472,7 +195734,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -195506,18 +195768,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.8%. +80: Average load imbalance: 1.7%. 80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 60 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 198.9 +80: Time: 0.047 0.024 198.7 80: (ns/day) (hour/ns) -80: Performance: 99.458 0.241 +80: Performance: 61.728 0.389 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: @@ -195546,7 +195808,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -195580,18 +195842,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 3.5%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 52 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.039 0.020 198.3 +80: Time: 0.112 0.056 199.4 80: (ns/day) (hour/ns) -80: Performance: 75.124 0.319 +80: Performance: 26.054 0.921 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: @@ -195620,7 +195882,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -195654,21 +195916,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Average load imbalance: 3.7%. +80: The balanceable part of the MD step is 18%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.011 198.5 +80: Time: 0.122 0.065 187.6 80: (ns/day) (hour/ns) -80: Performance: 128.231 0.187 +80: Performance: 22.503 1.067 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2817 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (5733 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -195690,7 +195952,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -195723,9 +195985,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.097 0.049 199.7 +80: Time: 0.149 0.074 199.6 80: (ns/day) (hour/ns) -80: Performance: 30.229 0.794 +80: Performance: 19.730 1.216 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195746,7 +196008,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -195779,9 +196041,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 198.0 +80: Time: 0.045 0.022 198.7 80: (ns/day) (hour/ns) -80: Performance: 189.280 0.127 +80: Performance: 65.561 0.366 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195812,7 +196074,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -195845,9 +196107,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 197.3 +80: Time: 0.028 0.014 198.5 80: (ns/day) (hour/ns) -80: Performance: 219.633 0.109 +80: Performance: 105.129 0.228 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195879,7 +196141,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -195912,9 +196174,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.1 +80: Time: 0.111 0.055 199.5 80: (ns/day) (hour/ns) -80: Performance: 179.074 0.134 +80: Performance: 26.468 0.907 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: @@ -195946,7 +196208,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -195979,9 +196241,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 198.8 +80: Time: 0.082 0.041 199.2 80: (ns/day) (hour/ns) -80: Performance: 115.795 0.207 +80: Performance: 35.825 0.670 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: @@ -196013,7 +196275,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196046,12 +196308,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 196.8 +80: Time: 0.078 0.039 199.4 80: (ns/day) (hour/ns) -80: Performance: 125.641 0.191 +80: Performance: 37.771 0.635 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2616 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (5388 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -196073,7 +196335,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196106,9 +196368,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.018 199.1 +80: Time: 0.127 0.063 199.7 80: (ns/day) (hour/ns) -80: Performance: 79.828 0.301 +80: Performance: 23.139 1.037 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196129,7 +196391,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196162,9 +196424,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.012 188.2 +80: Time: 0.031 0.016 198.5 80: (ns/day) (hour/ns) -80: Performance: 125.460 0.191 +80: Performance: 93.049 0.258 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196187,7 +196449,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196220,9 +196482,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 197.4 +80: Time: 0.060 0.030 198.7 80: (ns/day) (hour/ns) -80: Performance: 236.732 0.101 +80: Performance: 48.669 0.493 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196246,7 +196508,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196279,9 +196541,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.010 198.3 +80: Time: 0.055 0.028 199.0 80: (ns/day) (hour/ns) -80: Performance: 144.129 0.167 +80: Performance: 52.942 0.453 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: @@ -196305,7 +196567,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196337,13 +196599,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 43 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.056 0.034 165.0 +80: Time: 0.065 0.033 198.9 80: (ns/day) (hour/ns) -80: Performance: 42.993 0.558 +80: Performance: 45.163 0.531 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: @@ -196367,7 +196626,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196400,12 +196659,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 198.8 +80: Time: 0.257 0.129 199.7 80: (ns/day) (hour/ns) -80: Performance: 102.605 0.234 +80: Performance: 11.421 2.101 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2816 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (6016 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -196427,7 +196686,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196459,17 +196718,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 14 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: -80: NOTE: 9 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.3 +80: Time: 0.122 0.061 199.4 80: (ns/day) (hour/ns) -80: Performance: 63.369 0.379 +80: Performance: 24.022 0.999 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196490,7 +196742,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196523,9 +196775,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.0 +80: Time: 0.038 0.019 198.9 80: (ns/day) (hour/ns) -80: Performance: 182.913 0.131 +80: Performance: 77.560 0.309 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196548,7 +196800,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196581,9 +196833,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.8 +80: Time: 0.040 0.020 198.7 80: (ns/day) (hour/ns) -80: Performance: 200.985 0.119 +80: Performance: 72.304 0.332 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196607,7 +196859,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196640,9 +196892,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.009 198.3 +80: Time: 0.069 0.034 199.3 80: (ns/day) (hour/ns) -80: Performance: 156.132 0.154 +80: Performance: 42.727 0.562 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: @@ -196666,7 +196918,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196698,10 +196950,12 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 198.1 +80: Time: 0.086 0.043 198.9 80: (ns/day) (hour/ns) -80: Performance: 114.467 0.210 +80: Performance: 33.834 0.709 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: @@ -196725,7 +196979,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196758,12 +197012,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 198.8 +80: Time: 0.044 0.022 198.3 80: (ns/day) (hour/ns) -80: Performance: 101.480 0.236 +80: Performance: 66.539 0.361 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2868 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4170 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -196785,7 +197039,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196818,9 +197072,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.009 198.5 +80: Time: 0.079 0.040 199.4 80: (ns/day) (hour/ns) -80: Performance: 156.039 0.154 +80: Performance: 36.886 0.651 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196841,7 +197095,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196874,9 +197128,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 198.0 +80: Time: 0.056 0.028 198.7 80: (ns/day) (hour/ns) -80: Performance: 229.693 0.104 +80: Performance: 51.674 0.464 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196907,7 +197161,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -196940,9 +197194,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.007 198.4 +80: Time: 0.033 0.017 197.6 80: (ns/day) (hour/ns) -80: Performance: 197.259 0.122 +80: Performance: 86.965 0.276 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196974,7 +197228,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197007,9 +197261,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 199.1 +80: Time: 0.076 0.038 199.5 80: (ns/day) (hour/ns) -80: Performance: 105.877 0.227 +80: Performance: 38.652 0.621 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: @@ -197041,7 +197295,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197074,9 +197328,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.1 +80: Time: 0.064 0.032 199.4 80: (ns/day) (hour/ns) -80: Performance: 98.965 0.243 +80: Performance: 45.633 0.526 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: @@ -197108,7 +197362,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197141,12 +197395,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.009 198.5 +80: Time: 0.051 0.026 198.9 80: (ns/day) (hour/ns) -80: Performance: 157.096 0.153 +80: Performance: 56.956 0.421 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2714 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (8089 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -197168,7 +197422,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197201,9 +197455,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.013 198.9 +80: Time: 0.098 0.049 199.2 80: (ns/day) (hour/ns) -80: Performance: 109.372 0.219 +80: Performance: 29.960 0.801 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197224,7 +197478,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197257,9 +197511,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.010 198.5 +80: Time: 0.108 0.054 198.7 80: (ns/day) (hour/ns) -80: Performance: 148.498 0.162 +80: Performance: 27.008 0.889 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197282,7 +197536,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197314,10 +197568,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 7 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 196.3 +80: Time: 0.105 0.053 198.7 80: (ns/day) (hour/ns) -80: Performance: 194.004 0.124 +80: Performance: 27.888 0.861 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197341,7 +197598,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197374,9 +197631,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 198.5 +80: Time: 0.127 0.064 199.4 80: (ns/day) (hour/ns) -80: Performance: 151.026 0.159 +80: Performance: 23.096 1.039 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: @@ -197400,7 +197657,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197433,9 +197690,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.054 0.027 199.4 +80: Time: 0.634 0.317 199.7 80: (ns/day) (hour/ns) -80: Performance: 53.741 0.447 +80: Performance: 4.628 5.186 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: @@ -197459,7 +197716,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197492,12 +197749,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.0 +80: Time: 0.167 0.084 199.7 80: (ns/day) (hour/ns) -80: Performance: 99.940 0.240 +80: Performance: 17.566 1.366 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2981 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (12312 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -197519,7 +197776,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197551,10 +197808,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 8 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.5 +80: Time: 0.205 0.103 199.6 80: (ns/day) (hour/ns) -80: Performance: 50.273 0.477 +80: Performance: 14.315 1.677 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197575,7 +197835,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197608,9 +197868,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 197.9 +80: Time: 0.085 0.043 199.3 80: (ns/day) (hour/ns) -80: Performance: 120.101 0.200 +80: Performance: 34.394 0.698 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197633,7 +197893,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197666,9 +197926,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.010 198.6 +80: Time: 0.065 0.032 198.7 80: (ns/day) (hour/ns) -80: Performance: 142.884 0.168 +80: Performance: 45.199 0.531 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197692,7 +197952,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197724,10 +197984,12 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.2 +80: Time: 0.295 0.148 199.8 80: (ns/day) (hour/ns) -80: Performance: 181.479 0.132 +80: Performance: 9.941 2.414 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: @@ -197751,7 +198013,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197783,10 +198045,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 27 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.0 +80: Time: 2.156 1.078 200.0 80: (ns/day) (hour/ns) -80: Performance: 96.050 0.250 +80: Performance: 1.362 17.619 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: @@ -197810,7 +198075,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -197843,12 +198108,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.021 96.8 +80: Time: 0.072 0.036 199.1 80: (ns/day) (hour/ns) -80: Performance: 69.346 0.346 +80: Performance: 40.374 0.594 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2483 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (10466 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -197875,7 +198140,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -197909,15 +198174,17 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.9%. -80: The balanceable part of the MD step is 60%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 0.7%. +80: The balanceable part of the MD step is 63%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: +80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.019 198.8 +80: Time: 0.123 0.062 199.0 80: (ns/day) (hour/ns) -80: Performance: 78.129 0.307 +80: Performance: 23.845 1.007 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197943,7 +198210,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -197977,18 +198244,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.7%. +80: Average load imbalance: 0.8%. 80: The balanceable part of the MD step is 58%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.070 0.035 198.5 +80: Time: 0.199 0.100 199.4 80: (ns/day) (hour/ns) -80: Performance: 41.434 0.579 +80: Performance: 14.697 1.633 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198024,7 +198291,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -198057,16 +198324,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 7.0%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.1%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 194.4 +80: Time: 0.136 0.068 199.3 80: (ns/day) (hour/ns) -80: Performance: 128.177 0.187 +80: Performance: 21.582 1.112 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198103,7 +198370,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -198137,15 +198404,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.015 143.6 +80: Time: 0.136 0.068 199.0 80: (ns/day) (hour/ns) -80: Performance: 98.862 0.243 +80: Performance: 21.518 1.115 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: @@ -198182,7 +198449,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -198216,18 +198483,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 0.4%. +80: The balanceable part of the MD step is 5%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: -80: NOTE: 36 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.078 0.039 199.2 +80: Time: 0.141 0.071 198.5 80: (ns/day) (hour/ns) -80: Performance: 37.464 0.641 +80: Performance: 20.719 1.158 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: @@ -198264,7 +198528,7 @@ 80: 80: 80: There were 5 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -198298,18 +198562,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.6%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.3%. +80: Average load imbalance: 1.4%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: 80: +80: NOTE: 19 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.017 197.3 +80: Time: 0.510 0.276 185.2 80: (ns/day) (hour/ns) -80: Performance: 87.072 0.276 +80: Performance: 5.331 4.502 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2634 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (11299 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -198336,7 +198603,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -198370,18 +198637,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.7%. -80: The balanceable part of the MD step is 63%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. -80: +80: Average load imbalance: 1.7%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: -80: NOTE: 53 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.109 0.055 199.6 +80: Time: 0.128 0.064 199.4 80: (ns/day) (hour/ns) -80: Performance: 26.858 0.894 +80: Performance: 22.828 1.051 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198407,7 +198671,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -198441,15 +198705,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.1%. -80: The balanceable part of the MD step is 58%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 197.9 +80: Time: 0.114 0.057 199.1 80: (ns/day) (hour/ns) -80: Performance: 105.988 0.226 +80: Performance: 25.736 0.933 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198477,7 +198741,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -198512,14 +198776,17 @@ 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: 80: +80: NOTE: 35 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.013 185.8 +80: Time: 0.219 0.133 164.8 80: (ns/day) (hour/ns) -80: Performance: 112.540 0.213 +80: Performance: 11.039 2.174 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198548,7 +198815,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -198582,15 +198849,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. +80: Average load imbalance: 1.6%. 80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 194.7 +80: Time: 0.129 0.065 199.2 80: (ns/day) (hour/ns) -80: Performance: 128.287 0.187 +80: Performance: 22.709 1.057 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: @@ -198619,7 +198886,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -198653,15 +198920,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. +80: Average load imbalance: 0.3%. 80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. +80: 80: +80: NOTE: 25 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 196.4 +80: Time: 2.069 1.035 199.9 80: (ns/day) (hour/ns) -80: Performance: 121.945 0.197 +80: Performance: 1.419 16.914 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: @@ -198690,7 +198960,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -198723,19 +198993,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: DLB got disabled because it was unsuitable to use. +80: Average load imbalance: 3.8%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.1%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.015 197.9 +80: Time: 0.138 0.069 199.2 80: (ns/day) (hour/ns) -80: Performance: 95.260 0.252 +80: Performance: 21.198 1.132 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2413 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (15957 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -198757,7 +199027,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -198789,10 +199059,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 8 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 197.9 +80: Time: 0.422 0.211 199.7 80: (ns/day) (hour/ns) -80: Performance: 122.884 0.195 +80: Performance: 6.947 3.455 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198813,7 +199086,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -198845,10 +199118,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 14 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.062 0.031 198.9 +80: Time: 0.287 0.144 199.3 80: (ns/day) (hour/ns) -80: Performance: 47.281 0.508 +80: Performance: 10.196 2.354 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198879,7 +199155,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -198912,9 +199188,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.019 198.2 +80: Time: 0.159 0.080 198.9 80: (ns/day) (hour/ns) -80: Performance: 77.741 0.309 +80: Performance: 18.336 1.309 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198946,7 +199222,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -198979,9 +199255,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 197.6 +80: Time: 0.132 0.066 199.3 80: (ns/day) (hour/ns) -80: Performance: 96.447 0.249 +80: Performance: 22.158 1.083 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: @@ -199013,7 +199289,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -199046,9 +199322,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.052 0.026 198.7 +80: Time: 0.080 0.040 199.0 80: (ns/day) (hour/ns) -80: Performance: 56.276 0.426 +80: Performance: 36.711 0.654 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: @@ -199080,7 +199356,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -199112,13 +199388,17 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 14 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 195.4 +80: Time: 0.212 0.129 164.9 80: (ns/day) (hour/ns) -80: Performance: 71.672 0.335 +80: Performance: 11.408 2.104 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2559 ms) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (12308 ms) 80: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -199140,7 +199420,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -199173,9 +199453,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.057 0.039 145.3 +80: Time: 0.190 0.095 199.5 80: (ns/day) (hour/ns) -80: Performance: 37.489 0.640 +80: Performance: 15.388 1.560 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199196,7 +199476,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -199229,9 +199509,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 193.1 +80: Time: 0.151 0.076 198.6 80: (ns/day) (hour/ns) -80: Performance: 145.718 0.165 +80: Performance: 19.321 1.242 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199254,7 +199534,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -199287,9 +199567,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 197.5 +80: Time: 0.175 0.088 198.9 80: (ns/day) (hour/ns) -80: Performance: 80.887 0.297 +80: Performance: 16.686 1.438 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199313,7 +199593,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -199346,9 +199626,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.021 196.7 +80: Time: 0.131 0.066 199.1 80: (ns/day) (hour/ns) -80: Performance: 70.292 0.341 +80: Performance: 22.254 1.078 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: @@ -199372,7 +199652,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -199404,10 +199684,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 36 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 194.1 +80: Time: 0.267 0.144 184.9 80: (ns/day) (hour/ns) -80: Performance: 114.544 0.210 +80: Performance: 10.182 2.357 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: @@ -199431,7 +199714,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 80: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 80: @@ -199463,19 +199746,22 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 16 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 197.1 +80: Time: 0.263 0.132 199.2 80: (ns/day) (hour/ns) -80: Performance: 97.166 0.247 +80: Performance: 11.137 2.155 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2131 ms) -80: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (34164 ms total) +80: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (13351 ms) +80: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (119409 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 13 tests from 1 test suite ran. (34211 ms total) +80: [==========] 13 tests from 1 test suite ran. (119551 ms total) 80: [ PASSED ] 13 tests. -80/85 Test #80: MdrunCoordinationConstraintsTests2Ranks ... Passed 34.23 sec +80/85 Test #80: MdrunCoordinationConstraintsTests2Ranks ... Passed 119.60 sec test 81 Start 81: MdrunFEPTests @@ -199516,7 +199802,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -199530,7 +199816,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -7086314 +81: Setting the LD random seed to 1056824444 81: 81: Generated 153 of the 153 non-bonded parameter combinations 81: @@ -199569,13 +199855,13 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.279 0.139 199.9 +81: Time: 3.030 1.515 200.0 81: (ns/day) (hour/ns) -81: Performance: 13.020 1.843 +81: Performance: 1.198 20.040 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 81: -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (725 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (3186 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -199607,7 +199893,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -199621,7 +199907,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -243618058 +81: Setting the LD random seed to -677718577 81: 81: Generated 153 of the 153 non-bonded parameter combinations 81: @@ -199659,13 +199945,15 @@ 81: 81: Writing final coordinates. 81: +81: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.176 0.088 199.8 +81: Time: 15.965 7.982 200.0 81: (ns/day) (hour/ns) -81: Performance: 20.607 1.165 +81: Performance: 0.227 105.588 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (225 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (8918 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -199705,7 +199993,7 @@ 81: There were 4 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -199719,7 +200007,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -503883075 +81: Setting the LD random seed to 1815509974 81: 81: Generated 153 of the 153 non-bonded parameter combinations 81: @@ -199758,12 +200046,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.113 0.057 199.7 +81: Time: 1.308 0.654 199.9 81: (ns/day) (hour/ns) -81: Performance: 32.081 0.748 +81: Performance: 2.773 8.654 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (190 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (1180 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -199802,7 +200090,7 @@ 81: neutralize your system with counter ions, possibly in combination with a 81: physiological salt concentration. 81: -81: Setting the LD random seed to -10879533 +81: Setting the LD random seed to -5785665 81: 81: Generated 171 of the 171 non-bonded parameter combinations 81: @@ -199847,7 +200135,7 @@ 81: There were 5 NOTEs 81: 81: There were 2 WARNINGs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 50, rlist from 1.008 to 1.119 81: @@ -199885,13 +200173,15 @@ 81: 81: Writing final coordinates. 81: +81: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.133 0.067 199.8 +81: Time: 1.311 0.656 200.0 81: (ns/day) (hour/ns) -81: Performance: 27.187 0.883 +81: Performance: 2.767 8.674 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (275 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (2193 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -199931,7 +200221,7 @@ 81: There were 4 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 50, rlist from 1.008 to 1.12 81: @@ -199945,7 +200235,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -4264961 +81: Setting the LD random seed to -269484098 81: 81: Generated 190 of the 190 non-bonded parameter combinations 81: @@ -199993,12 +200283,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.131 0.066 199.8 +81: Time: 1.533 0.767 199.9 81: (ns/day) (hour/ns) -81: Performance: 27.647 0.868 +81: Performance: 2.367 10.139 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (94 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (938 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -200035,7 +200325,7 @@ 81: There were 4 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -200049,7 +200339,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 100 steps, 0.1 ps. -81: Setting the LD random seed to -1413616646 +81: Setting the LD random seed to 534769083 81: 81: Generated 153 of the 153 non-bonded parameter combinations 81: @@ -200088,11 +200378,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.743 0.872 200.0 +81: Time: 12.506 6.253 200.0 81: (ns/day) (hour/ns) -81: Performance: 10.013 2.397 +81: Performance: 1.396 17.198 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (1017 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (7148 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -200159,7 +200449,7 @@ 81: There were 2 NOTEs 81: 81: There were 11 WARNINGs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -200173,7 +200463,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -693715077 +81: Setting the LD random seed to -545522945 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -200210,12 +200500,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.210 0.105 199.8 +81: Time: 2.440 1.220 200.0 81: (ns/day) (hour/ns) -81: Performance: 17.259 1.391 +81: Performance: 1.487 16.140 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (258 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (1732 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -200288,7 +200578,7 @@ 81: There were 3 NOTEs 81: 81: There were 11 WARNINGs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -200302,7 +200592,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -1376043159 +81: Setting the LD random seed to 1329584927 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -200339,12 +200629,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 3.676 1.838 200.0 +81: Time: 2.165 1.083 200.0 81: (ns/day) (hour/ns) -81: Performance: 0.987 24.313 +81: Performance: 1.676 14.322 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (2131 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (1658 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -200371,7 +200661,7 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -200385,7 +200675,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -360961 +81: Setting the LD random seed to -67666747 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -200421,13 +200711,17 @@ 81: 81: Writing final coordinates. 81: +81: NOTE: 14 % of the run time was spent in domain decomposition, +81: 0 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.379 0.189 199.9 +81: Time: 0.507 0.254 199.9 81: (ns/day) (hour/ns) -81: Performance: 9.577 2.506 +81: Performance: 7.148 3.357 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (405 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (764 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 81: 81: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -200448,7 +200742,7 @@ 81: There was 1 NOTE 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -200466,12 +200760,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.429 0.214 199.9 +81: Time: 0.549 0.275 199.8 81: (ns/day) (hour/ns) -81: Performance: 8.464 2.835 +81: Performance: 6.605 3.634 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -81: Setting the LD random seed to 2013265918 +81: Setting the LD random seed to 2142392319 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -200504,7 +200798,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 0.86 81: 81: This run will generate roughly 0 Mb of data -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (343 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (918 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -200539,7 +200833,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -200553,7 +200847,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -629463691 +81: Setting the LD random seed to 1849552605 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -200590,12 +200884,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.153 0.577 200.0 +81: Time: 1.136 0.568 199.9 81: (ns/day) (hour/ns) -81: Performance: 3.147 7.626 +81: Performance: 3.194 7.514 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (781 ms) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (1171 ms) 81: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -200630,7 +200924,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 81: Changing nstlist from 10 to 100, rlist from 1 to 1 81: @@ -200644,7 +200938,7 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'AA' 81: 20 steps, 0.0 ps. -81: Setting the LD random seed to -65570 +81: Setting the LD random seed to 934273014 81: 81: Generated 136 of the 136 non-bonded parameter combinations 81: @@ -200681,18 +200975,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.258 0.129 199.9 +81: Time: 0.361 0.181 199.9 81: (ns/day) (hour/ns) -81: Performance: 14.084 1.704 +81: Performance: 10.037 2.391 81: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (266 ms) -81: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (6725 ms total) +81: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (615 ms) +81: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (30451 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 12 tests from 1 test suite ran. (6774 ms total) +81: [==========] 12 tests from 1 test suite ran. (30711 ms total) 81: [ PASSED ] 12 tests. -81/85 Test #81: MdrunFEPTests ............................. Passed 6.79 sec +81/85 Test #81: MdrunFEPTests ............................. Passed 30.77 sec test 82 Start 82: MdrunPullTests @@ -200718,7 +201012,7 @@ 82: 2 3 5 0.575 nm 0.600 nm 82: 82: There was 1 NOTE -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -200750,11 +201044,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.109 0.055 199.7 +82: Time: 0.442 0.221 199.9 82: (ns/day) (hour/ns) -82: Performance: 33.141 0.724 +82: Performance: 8.204 2.925 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (487 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (2135 ms) 82: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 82: Generating 1-4 interactions: fudge = 0.5 82: Pull group 1 'r_1' has 3 atoms @@ -200771,7 +201065,7 @@ 82: 2 3 5 0.301 nm 0.400 nm 82: 82: There was 1 NOTE -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -200803,11 +201097,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.111 0.056 199.8 +82: Time: 0.603 0.302 199.9 82: (ns/day) (hour/ns) -82: Performance: 32.636 0.735 +82: Performance: 6.009 3.994 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (416 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (2930 ms) 82: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 82: Generating 1-4 interactions: fudge = 0.5 82: Pull group 1 'r_1' has 3 atoms @@ -200827,7 +201121,7 @@ 82: 3 3 8 0.331 nm 0.400 nm 82: 82: There was 1 NOTE -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -200858,15 +201152,12 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 11 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.191 0.095 199.8 +82: Time: 0.247 0.124 199.8 82: (ns/day) (hour/ns) -82: Performance: 19.010 1.263 +82: Performance: 14.658 1.637 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (699 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (2627 ms) 82: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 82: Generating 1-4 interactions: fudge = 0.5 82: Pull group 1 'r_1' has 3 atoms @@ -200885,7 +201176,7 @@ 82: 2 3 5 0.050 nm 0.000 nm 82: 82: There was 1 NOTE -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI thread @@ -200916,21 +201207,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 11 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.248 0.124 199.9 +82: Time: 3.519 1.760 200.0 82: (ns/day) (hour/ns) -82: Performance: 14.620 1.642 +82: Performance: 1.031 23.275 82: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (629 ms) -82: [----------] 4 tests from PullTest/PullIntegrationTest (2240 ms total) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (3067 ms) +82: [----------] 4 tests from PullTest/PullIntegrationTest (10761 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 4 tests from 1 test suite ran. (2286 ms total) +82: [==========] 4 tests from 1 test suite ran. (10976 ms total) 82: [ PASSED ] 4 tests. -82/85 Test #82: MdrunPullTests ............................ Passed 2.31 sec +82/85 Test #82: MdrunPullTests ............................ Passed 11.05 sec test 83 Start 83: MdrunRotationTests @@ -200961,7 +201249,7 @@ 83: trr version: GMX_trn_file (single precision) 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -200974,7 +201262,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -67741185 +83: Setting the LD random seed to 400547675 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -200991,13 +201279,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.055 0.028 199.6 +83: Time: 0.153 0.076 199.7 83: (ns/day) (hour/ns) -83: Performance: 163.217 0.147 +83: Performance: 58.765 0.408 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (49 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (235 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 83: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201018,7 +201306,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201031,7 +201319,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to 1543495671 +83: Setting the LD random seed to 2069886189 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201048,13 +201336,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.032 0.016 199.4 +83: Time: 0.118 0.059 199.6 83: (ns/day) (hour/ns) -83: Performance: 279.803 0.086 +83: Performance: 76.112 0.315 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (35 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (101 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 83: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201075,7 +201363,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201088,7 +201376,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to 2147187602 +83: Setting the LD random seed to -553664658 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201105,13 +201393,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.041 0.021 199.5 +83: Time: 0.175 0.088 199.7 83: (ns/day) (hour/ns) -83: Performance: 216.946 0.111 +83: Performance: 51.307 0.468 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (31 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (131 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 83: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201132,7 +201420,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201145,7 +201433,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -679626881 +83: Setting the LD random seed to -240263297 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201162,13 +201450,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.032 0.016 199.3 +83: Time: 0.125 0.063 199.5 83: (ns/day) (hour/ns) -83: Performance: 282.339 0.085 +83: Performance: 71.878 0.334 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (35 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (79 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 83: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201189,7 +201477,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201202,7 +201490,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -787141 +83: Setting the LD random seed to -1678771845 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201219,13 +201507,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.041 0.020 199.5 +83: Time: 0.126 0.063 199.6 83: (ns/day) (hour/ns) -83: Performance: 220.327 0.109 +83: Performance: 71.270 0.337 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (27 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (80 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 83: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201246,7 +201534,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201259,7 +201547,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -1075920897 +83: Setting the LD random seed to 1920382974 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201276,13 +201564,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.026 0.013 199.2 +83: Time: 0.063 0.032 199.1 83: (ns/day) (hour/ns) -83: Performance: 341.349 0.070 +83: Performance: 141.888 0.169 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (25 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (52 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 83: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201303,7 +201591,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201316,7 +201604,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -538968705 +83: Setting the LD random seed to 1610479471 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201333,13 +201621,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.038 0.019 199.5 +83: Time: 0.082 0.041 198.9 83: (ns/day) (hour/ns) -83: Performance: 234.804 0.102 +83: Performance: 109.037 0.220 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (30 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (55 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 83: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201360,7 +201648,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201373,7 +201661,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -1083815304 +83: Setting the LD random seed to -23601953 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201390,13 +201678,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.049 0.025 199.6 +83: Time: 0.103 0.052 199.4 83: (ns/day) (hour/ns) -83: Performance: 181.229 0.132 +83: Performance: 87.024 0.276 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (35 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (68 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 83: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201417,7 +201705,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201430,7 +201718,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -536873218 +83: Setting the LD random seed to -100810770 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201447,13 +201735,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.063 0.032 199.7 +83: Time: 0.925 0.463 199.9 83: (ns/day) (hour/ns) -83: Performance: 141.411 0.170 +83: Performance: 9.710 2.472 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (38 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (479 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 83: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201474,7 +201762,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201487,7 +201775,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -51445825 +83: Setting the LD random seed to -1344627793 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201504,13 +201792,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.059 0.030 199.7 +83: Time: 0.159 0.080 199.7 83: (ns/day) (hour/ns) -83: Performance: 151.810 0.158 +83: Performance: 56.401 0.426 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (40 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (155 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 83: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201531,7 +201819,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201544,7 +201832,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to -144705577 +83: Setting the LD random seed to 1039883517 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201561,13 +201849,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.048 0.024 199.6 +83: Time: 0.128 0.064 199.6 83: (ns/day) (hour/ns) -83: Performance: 186.049 0.129 +83: Performance: 69.813 0.344 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (72 ms) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (87 ms) 83: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 83: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 83: @@ -201588,7 +201876,7 @@ 83: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 83: 83: There were 2 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI thread @@ -201601,7 +201889,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 83: 25 steps, 0.1 ps. -83: Setting the LD random seed to 2129639679 +83: Setting the LD random seed to -1405235 83: 83: Generated 1 of the 1 non-bonded parameter combinations 83: @@ -201617,20 +201905,23 @@ 83: 83: Writing final coordinates. 83: +83: NOTE: 17 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.049 0.024 199.6 +83: Time: 0.238 0.119 199.8 83: (ns/day) (hour/ns) -83: Performance: 184.598 0.130 +83: Performance: 37.749 0.636 83: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 83: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (39 ms) -83: [----------] 12 tests from RotationWorks/RotationTest (465 ms total) +83: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (152 ms) +83: [----------] 12 tests from RotationWorks/RotationTest (1683 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (530 ms total) +83: [==========] 12 tests from 1 test suite ran. (1898 ms total) 83: [ PASSED ] 12 tests. -83/85 Test #83: MdrunRotationTests ........................ Passed 0.56 sec +83/85 Test #83: MdrunRotationTests ........................ Passed 1.96 sec test 84 Start 84: MdrunSimulatorComparison @@ -201661,7 +201952,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -201690,14 +201981,11 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 25 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.064 0.032 199.8 +84: Time: 0.180 0.090 199.8 84: (ns/day) (hour/ns) -84: Performance: 45.868 0.523 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 16.304 1.472 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -201714,15 +202002,15 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.013 199.4 +84: Time: 0.115 0.058 199.4 84: (ns/day) (hour/ns) -84: Performance: 109.701 0.219 +84: Performance: 25.375 0.946 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 84: 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (64 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (190 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -201750,7 +202038,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -201780,10 +202068,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.010 199.6 +84: Time: 0.173 0.086 199.9 84: (ns/day) (hour/ns) -84: Performance: 150.079 0.160 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 16.998 1.412 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -201800,16 +202088,16 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.008 198.9 +84: Time: 0.298 0.149 199.7 84: (ns/day) (hour/ns) -84: Performance: 182.726 0.131 +84: Performance: 9.843 2.438 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (52 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (277 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (4 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/5 @@ -201828,7 +202116,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -201859,10 +202147,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.020 199.5 +84: Time: 0.097 0.048 199.5 84: (ns/day) (hour/ns) -84: Performance: 72.770 0.330 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 30.313 0.792 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -201880,14 +202168,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.012 199.2 +84: Time: 0.124 0.062 199.6 84: (ns/day) (hour/ns) -84: Performance: 125.371 0.191 +84: Performance: 23.707 1.012 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (59 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (221 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -201910,7 +202198,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -201941,10 +202229,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.048 0.024 199.8 +84: Time: 0.097 0.048 199.7 84: (ns/day) (hour/ns) -84: Performance: 61.144 0.393 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 30.310 0.792 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -201962,14 +202250,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.065 0.033 199.6 +84: Time: 0.072 0.036 199.5 84: (ns/day) (hour/ns) -84: Performance: 44.821 0.535 +84: Performance: 40.864 0.587 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (88 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (119 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -201984,7 +202272,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202014,14 +202302,11 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 10 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.296 0.148 200.0 +84: Time: 0.080 0.040 199.6 84: (ns/day) (hour/ns) -84: Performance: 9.919 2.420 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 36.468 0.658 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202038,20 +202323,19 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 17 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) +84: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.174 0.087 199.9 +84: Time: 0.210 0.105 199.6 84: (ns/day) (hour/ns) -84: Performance: 16.900 1.420 +84: Performance: 13.975 1.717 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (283 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (181 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (12 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 @@ -202076,7 +202360,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202106,11 +202390,14 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 17 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.075 0.038 199.9 +84: Time: 0.242 0.121 199.9 84: (ns/day) (hour/ns) -84: Performance: 38.928 0.617 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 12.106 1.982 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202128,14 +202415,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.052 0.026 199.6 +84: Time: 0.197 0.099 199.6 84: (ns/day) (hour/ns) -84: Performance: 56.802 0.423 +84: Performance: 14.864 1.615 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (86 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (278 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -202164,7 +202451,7 @@ 84: There were 2 NOTEs 84: 84: There were 2 WARNINGs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202195,10 +202482,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.018 199.7 +84: Time: 0.089 0.044 199.5 84: (ns/day) (hour/ns) -84: Performance: 83.900 0.286 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 33.064 0.726 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202216,14 +202503,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.017 199.4 +84: Time: 0.104 0.052 199.4 84: (ns/day) (hour/ns) -84: Performance: 84.324 0.285 +84: Performance: 28.136 0.853 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (48 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (227 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -202246,7 +202533,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202277,10 +202564,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.012 199.6 +84: Time: 0.232 0.116 199.8 84: (ns/day) (hour/ns) -84: Performance: 121.367 0.198 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 12.626 1.901 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202298,14 +202585,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.011 199.1 +84: Time: 0.080 0.040 199.4 84: (ns/day) (hour/ns) -84: Performance: 128.761 0.186 +84: Performance: 36.507 0.657 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (45 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (228 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -202322,7 +202609,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202353,10 +202640,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.016 199.5 +84: Time: 0.095 0.047 199.5 84: (ns/day) (hour/ns) -84: Performance: 91.126 0.263 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 30.978 0.775 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202374,14 +202661,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.016 199.4 +84: Time: 0.080 0.040 199.4 84: (ns/day) (hour/ns) -84: Performance: 93.299 0.257 +84: Performance: 36.545 0.657 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (54 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (120 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -202396,7 +202683,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202427,10 +202714,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.017 199.7 +84: Time: 0.128 0.064 199.7 84: (ns/day) (hour/ns) -84: Performance: 84.168 0.285 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 22.832 1.051 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202448,14 +202735,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.014 199.2 +84: Time: 0.519 0.260 199.9 84: (ns/day) (hour/ns) -84: Performance: 103.260 0.232 +84: Performance: 5.657 4.242 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (44 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (438 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -202472,7 +202759,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202503,10 +202790,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.019 199.6 +84: Time: 0.192 0.096 199.7 84: (ns/day) (hour/ns) -84: Performance: 77.542 0.310 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 15.284 1.570 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202524,14 +202811,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.047 0.024 199.6 +84: Time: 0.110 0.055 199.5 84: (ns/day) (hour/ns) -84: Performance: 61.998 0.387 +84: Performance: 26.641 0.901 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (71 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (240 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -202546,7 +202833,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202577,10 +202864,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.015 199.1 +84: Time: 0.071 0.036 199.1 84: (ns/day) (hour/ns) -84: Performance: 95.782 0.251 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 41.372 0.580 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202598,14 +202885,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.008 198.5 +84: Time: 0.087 0.044 199.0 84: (ns/day) (hour/ns) -84: Performance: 183.778 0.131 +84: Performance: 33.728 0.712 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (51 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (108 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -202628,7 +202915,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202659,10 +202946,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.018 199.7 +84: Time: 0.072 0.036 199.6 84: (ns/day) (hour/ns) -84: Performance: 82.991 0.289 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 40.459 0.593 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202680,14 +202967,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.018 199.5 +84: Time: 0.046 0.023 198.6 84: (ns/day) (hour/ns) -84: Performance: 82.094 0.292 +84: Performance: 63.776 0.376 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (48 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (83 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -202716,7 +203003,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202747,10 +203034,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.017 199.6 +84: Time: 0.197 0.098 199.7 84: (ns/day) (hour/ns) -84: Performance: 84.642 0.284 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 14.919 1.609 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202768,14 +203055,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.014 199.3 +84: Time: 0.186 0.093 199.7 84: (ns/day) (hour/ns) -84: Performance: 106.096 0.226 +84: Performance: 15.744 1.524 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (47 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (227 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -202796,7 +203083,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202827,10 +203114,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.014 199.5 +84: Time: 0.056 0.028 199.0 84: (ns/day) (hour/ns) -84: Performance: 102.569 0.234 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 52.337 0.459 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202848,16 +203135,16 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.016 199.3 +84: Time: 0.070 0.035 199.2 84: (ns/day) (hour/ns) -84: Performance: 93.366 0.257 +84: Performance: 41.518 0.578 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (48 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (105 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (8 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 @@ -202882,7 +203169,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202913,10 +203200,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.017 199.6 +84: Time: 0.088 0.044 199.5 84: (ns/day) (hour/ns) -84: Performance: 85.236 0.282 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 33.449 0.718 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -202934,14 +203221,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.012 199.2 +84: Time: 0.072 0.036 199.2 84: (ns/day) (hour/ns) -84: Performance: 126.402 0.190 +84: Performance: 40.869 0.587 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (41 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (125 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -202972,7 +203259,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -203003,10 +203290,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.145 0.073 199.9 +84: Time: 0.113 0.057 199.6 84: (ns/day) (hour/ns) -84: Performance: 20.232 1.186 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 25.898 0.927 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -203024,14 +203311,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.429 0.215 199.9 +84: Time: 0.056 0.028 199.3 84: (ns/day) (hour/ns) -84: Performance: 6.844 3.507 +84: Performance: 52.439 0.458 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (332 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (109 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -203054,7 +203341,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -203084,11 +203371,14 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 17 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.542 0.271 200.0 +84: Time: 0.323 0.162 199.9 84: (ns/day) (hour/ns) -84: Performance: 5.423 4.425 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 9.095 2.639 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -203105,15 +203395,18 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 22 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.013 199.2 +84: Time: 0.147 0.074 199.7 84: (ns/day) (hour/ns) -84: Performance: 109.895 0.218 +84: Performance: 19.882 1.207 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (316 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (269 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -203144,7 +203437,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -203175,11 +203468,14 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 24 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.020 199.6 +84: Time: 0.200 0.100 199.8 84: (ns/day) (hour/ns) -84: Performance: 74.614 0.322 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 14.652 1.638 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -203196,14 +203492,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 199.1 +84: Time: 0.120 0.060 199.5 84: (ns/day) (hour/ns) -84: Performance: 116.429 0.206 +84: Performance: 24.457 0.981 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (421 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (1429 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -203238,7 +203534,7 @@ 84: There were 4 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -203270,10 +203566,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.020 199.7 +84: Time: 0.186 0.093 199.8 84: (ns/day) (hour/ns) -84: Performance: 72.472 0.331 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 15.746 1.524 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -203290,14 +203586,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.017 199.3 +84: Time: 0.219 0.110 199.7 84: (ns/day) (hour/ns) -84: Performance: 88.519 0.271 +84: Performance: 13.373 1.795 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (387 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (2289 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -203325,7 +203621,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203358,10 +203654,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.012 199.4 +84: Time: 1.472 0.736 200.0 84: (ns/day) (hour/ns) -84: Performance: 123.402 0.194 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 1.995 12.028 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203379,14 +203675,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.009 198.9 +84: Time: 0.176 0.088 199.7 84: (ns/day) (hour/ns) -84: Performance: 155.230 0.155 +84: Performance: 16.642 1.442 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (390 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (3537 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -203416,7 +203712,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203449,10 +203745,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.015 199.5 +84: Time: 0.129 0.065 199.5 84: (ns/day) (hour/ns) -84: Performance: 96.097 0.250 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 22.727 1.056 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203470,14 +203766,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.008 198.6 +84: Time: 0.164 0.082 199.5 84: (ns/day) (hour/ns) -84: Performance: 175.851 0.136 +84: Performance: 17.824 1.347 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (397 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (2368 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -203499,7 +203795,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203532,10 +203828,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.499 0.249 200.0 +84: Time: 0.085 0.043 199.6 84: (ns/day) (hour/ns) -84: Performance: 5.890 4.075 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 34.329 0.699 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203552,15 +203848,17 @@ 84: 84: Writing final coordinates. 84: +84: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.081 0.541 200.0 +84: Time: 0.049 0.024 198.7 84: (ns/day) (hour/ns) -84: Performance: 2.717 8.833 +84: Performance: 60.124 0.399 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (1213 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (1897 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -203594,7 +203892,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203627,10 +203925,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.154 0.077 199.9 +84: Time: 0.201 0.100 199.8 84: (ns/day) (hour/ns) -84: Performance: 19.005 1.263 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 14.625 1.641 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203647,18 +203945,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 23 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.073 0.037 199.7 +84: Time: 0.083 0.042 199.4 84: (ns/day) (hour/ns) -84: Performance: 40.199 0.597 +84: Performance: 35.188 0.682 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (670 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (2610 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -203694,7 +203989,7 @@ 84: There were 3 NOTEs 84: 84: There were 2 WARNINGs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203727,10 +204022,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.056 0.028 199.7 +84: Time: 0.126 0.063 199.7 84: (ns/day) (hour/ns) -84: Performance: 52.630 0.456 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 23.247 1.032 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203748,14 +204043,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.532 0.266 200.0 +84: Time: 0.102 0.051 199.6 84: (ns/day) (hour/ns) -84: Performance: 5.525 4.344 +84: Performance: 28.688 0.837 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (793 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (2869 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -203785,7 +204080,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203818,10 +204113,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.171 0.086 199.9 +84: Time: 0.086 0.043 199.6 84: (ns/day) (hour/ns) -84: Performance: 17.142 1.400 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 33.908 0.708 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203838,18 +204133,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 11 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.480 0.240 200.0 +84: Time: 0.058 0.029 199.0 84: (ns/day) (hour/ns) -84: Performance: 6.116 3.924 +84: Performance: 50.073 0.479 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (804 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (744 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -203875,7 +204167,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203908,10 +204200,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.333 0.167 200.0 +84: Time: 0.183 0.092 199.8 84: (ns/day) (hour/ns) -84: Performance: 8.821 2.721 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 16.041 1.496 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203929,14 +204221,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.110 0.055 199.8 +84: Time: 0.201 0.101 199.8 84: (ns/day) (hour/ns) -84: Performance: 26.686 0.899 +84: Performance: 14.609 1.643 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (594 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (791 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -203960,7 +204252,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -203993,10 +204285,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.177 0.089 199.9 +84: Time: 0.162 0.081 199.8 84: (ns/day) (hour/ns) -84: Performance: 16.594 1.446 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 18.166 1.321 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -204013,18 +204305,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 16 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.202 0.101 199.7 +84: Time: 0.096 0.048 199.5 84: (ns/day) (hour/ns) -84: Performance: 14.517 1.653 +84: Performance: 30.552 0.786 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (724 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (802 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -204056,7 +204345,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -204089,10 +204378,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.017 199.1 +84: Time: 0.220 0.110 199.8 84: (ns/day) (hour/ns) -84: Performance: 85.288 0.281 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 13.345 1.798 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -204110,14 +204399,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.016 198.8 +84: Time: 0.103 0.052 199.5 84: (ns/day) (hour/ns) -84: Performance: 89.717 0.268 +84: Performance: 28.420 0.844 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (429 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (2008 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -204153,7 +204442,7 @@ 84: There were 4 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -204186,10 +204475,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.042 0.021 199.2 +84: Time: 0.366 0.183 199.9 84: (ns/day) (hour/ns) -84: Performance: 68.884 0.348 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 8.032 2.988 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -204207,14 +204496,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.012 198.5 +84: Time: 0.178 0.089 199.7 84: (ns/day) (hour/ns) -84: Performance: 117.636 0.204 +84: Performance: 16.522 1.453 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (419 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (1789 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -204242,7 +204531,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -204275,10 +204564,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.145 0.073 199.9 +84: Time: 0.096 0.048 199.6 84: (ns/day) (hour/ns) -84: Performance: 20.227 1.187 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 30.496 0.787 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -204296,14 +204585,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.336 0.168 199.9 +84: Time: 0.107 0.054 199.6 84: (ns/day) (hour/ns) -84: Performance: 8.731 2.749 +84: Performance: 27.293 0.879 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (675 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (1054 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -204316,7 +204605,7 @@ 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 84: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -84: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (9718 ms total) +84: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (27778 ms total) 84: 84: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -204338,7 +204627,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -204367,11 +204656,13 @@ 84: 84: Writing final coordinates. 84: +84: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.014 199.4 +84: Time: 0.085 0.043 199.5 84: (ns/day) (hour/ns) -84: Performance: 106.895 0.225 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 34.335 0.699 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -204387,18 +204678,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 29 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.129 0.065 199.8 +84: Time: 0.130 0.065 199.8 84: (ns/day) (hour/ns) -84: Performance: 22.746 1.055 +84: Performance: 22.510 1.066 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (102 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (176 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -204418,7 +204706,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -204448,10 +204736,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.014 199.3 +84: Time: 0.087 0.044 199.4 84: (ns/day) (hour/ns) -84: Performance: 108.721 0.221 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 33.615 0.714 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -204467,18 +204755,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 21 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.200 0.100 200.0 +84: Time: 0.079 0.040 198.9 84: (ns/day) (hour/ns) -84: Performance: 14.663 1.637 +84: Performance: 37.098 0.647 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (154 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (134 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -204506,7 +204791,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -204536,10 +204821,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.087 0.044 199.5 +84: Time: 0.079 0.040 199.6 84: (ns/day) (hour/ns) -84: Performance: 33.648 0.713 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 36.917 0.650 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -204555,18 +204840,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 42 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.095 0.048 199.9 +84: Time: 0.076 0.038 199.7 84: (ns/day) (hour/ns) -84: Performance: 30.887 0.777 +84: Performance: 38.741 0.619 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (119 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (111 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -204583,7 +204865,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -204614,10 +204896,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.078 0.039 199.8 +84: Time: 0.048 0.024 199.3 84: (ns/day) (hour/ns) -84: Performance: 37.601 0.638 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 60.686 0.395 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -204635,14 +204917,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.157 0.079 199.8 +84: Time: 0.103 0.051 199.7 84: (ns/day) (hour/ns) -84: Performance: 18.659 1.286 +84: Performance: 28.580 0.840 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (140 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (96 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -204657,7 +204939,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -204687,14 +204969,11 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 41 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.086 0.043 199.6 +84: Time: 0.095 0.048 199.4 84: (ns/day) (hour/ns) -84: Performance: 34.023 0.705 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 30.895 0.777 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -204712,14 +204991,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.805 0.402 200.0 +84: Time: 0.119 0.060 199.6 84: (ns/day) (hour/ns) -84: Performance: 3.650 6.575 +84: Performance: 24.653 0.974 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (530 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (192 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -204742,7 +205021,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -204773,10 +205052,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.099 0.050 199.5 +84: Time: 0.191 0.096 199.7 84: (ns/day) (hour/ns) -84: Performance: 29.466 0.815 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 15.358 1.563 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -204794,14 +205073,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.557 0.278 199.9 +84: Time: 0.258 0.129 199.9 84: (ns/day) (hour/ns) -84: Performance: 5.276 4.549 +84: Performance: 11.359 2.113 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (381 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (271 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -204816,7 +205095,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 2 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -204846,14 +205125,13 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 12 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) +84: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.225 0.113 199.8 +84: Time: 0.263 0.132 199.8 84: (ns/day) (hour/ns) -84: Performance: 13.019 1.843 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 11.137 2.155 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -204871,14 +205149,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.011 198.4 +84: Time: 0.113 0.057 199.7 84: (ns/day) (hour/ns) -84: Performance: 128.071 0.187 +84: Performance: 25.911 0.926 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (190 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (293 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -204901,7 +205179,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -204932,10 +205210,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.020 199.5 +84: Time: 0.253 0.126 199.8 84: (ns/day) (hour/ns) -84: Performance: 75.281 0.319 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 11.612 2.067 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -204953,14 +205231,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.014 199.6 +84: Time: 0.171 0.085 199.7 84: (ns/day) (hour/ns) -84: Performance: 103.395 0.232 +84: Performance: 17.197 1.396 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (71 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (238 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -204983,7 +205261,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205014,10 +205292,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.016 199.4 +84: Time: 0.072 0.036 199.5 84: (ns/day) (hour/ns) -84: Performance: 93.225 0.257 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 40.612 0.591 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205035,14 +205313,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.014 199.6 +84: Time: 0.268 0.134 199.9 84: (ns/day) (hour/ns) -84: Performance: 106.311 0.226 +84: Performance: 10.957 2.190 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (45 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (252 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -205071,7 +205349,7 @@ 84: There were 2 NOTEs 84: 84: There were 2 WARNINGs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205102,10 +205380,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.008 198.9 +84: Time: 0.123 0.062 199.5 84: (ns/day) (hour/ns) -84: Performance: 174.620 0.137 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 23.807 1.008 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205123,14 +205401,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.014 199.6 +84: Time: 0.394 0.197 199.9 84: (ns/day) (hour/ns) -84: Performance: 102.501 0.234 +84: Performance: 7.447 3.223 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (51 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (300 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -205153,7 +205431,7 @@ 84: There were 2 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205183,11 +205461,13 @@ 84: 84: Writing final coordinates. 84: +84: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 199.0 +84: Time: 0.263 0.131 199.7 84: (ns/day) (hour/ns) -84: Performance: 158.199 0.152 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 11.170 2.149 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205205,14 +205485,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.020 199.3 +84: Time: 0.199 0.100 199.8 84: (ns/day) (hour/ns) -84: Performance: 73.127 0.328 +84: Performance: 14.730 1.629 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (49 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (295 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -205232,7 +205512,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205263,10 +205543,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 198.4 +84: Time: 0.110 0.055 199.6 84: (ns/day) (hour/ns) -84: Performance: 167.567 0.143 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 26.628 0.901 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205284,14 +205564,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.016 199.0 +84: Time: 0.138 0.069 199.7 84: (ns/day) (hour/ns) -84: Performance: 94.081 0.255 +84: Performance: 21.201 1.132 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (51 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (158 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -205311,7 +205591,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205342,10 +205622,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.013 199.3 +84: Time: 0.082 0.041 199.5 84: (ns/day) (hour/ns) -84: Performance: 110.215 0.218 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 35.843 0.670 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205363,14 +205643,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.050 0.025 199.8 +84: Time: 0.104 0.052 199.6 84: (ns/day) (hour/ns) -84: Performance: 59.222 0.405 +84: Performance: 28.254 0.849 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (51 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (181 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -205398,7 +205678,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205429,10 +205709,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.013 199.3 +84: Time: 0.272 0.136 199.8 84: (ns/day) (hour/ns) -84: Performance: 111.124 0.216 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 10.785 2.225 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205450,14 +205730,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.015 199.6 +84: Time: 0.096 0.048 199.6 84: (ns/day) (hour/ns) -84: Performance: 95.108 0.252 +84: Performance: 30.544 0.786 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (36 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (303 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -205477,7 +205757,7 @@ 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205508,10 +205788,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.008 198.9 +84: Time: 0.045 0.023 199.1 84: (ns/day) (hour/ns) -84: Performance: 182.315 0.132 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 64.965 0.369 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 84: @@ -205529,14 +205809,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.014 198.5 +84: Time: 0.053 0.027 199.4 84: (ns/day) (hour/ns) -84: Performance: 106.940 0.224 +84: Performance: 55.090 0.436 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (38 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (91 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -205563,7 +205843,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205595,10 +205875,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.014 199.2 +84: Time: 0.058 0.029 199.1 84: (ns/day) (hour/ns) -84: Performance: 105.200 0.228 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 50.654 0.474 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205615,14 +205895,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.016 199.6 +84: Time: 0.077 0.039 199.6 84: (ns/day) (hour/ns) -84: Performance: 90.617 0.265 +84: Performance: 38.004 0.632 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (418 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (1508 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -205649,7 +205929,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205680,14 +205960,11 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 16 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.190 0.095 199.9 +84: Time: 0.138 0.069 199.6 84: (ns/day) (hour/ns) -84: Performance: 15.478 1.551 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 21.248 1.130 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205703,15 +205980,18 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 14 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.121 0.061 199.9 +84: Time: 0.112 0.056 199.3 84: (ns/day) (hour/ns) -84: Performance: 24.250 0.990 +84: Performance: 26.064 0.921 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (573 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (940 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -205746,7 +206026,7 @@ 84: There were 4 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205777,14 +206057,11 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 49 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.027 199.6 +84: Time: 0.093 0.047 199.4 84: (ns/day) (hour/ns) -84: Performance: 55.021 0.436 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 31.573 0.760 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205800,18 +206077,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 21 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.151 0.076 199.9 +84: Time: 0.129 0.065 199.6 84: (ns/day) (hour/ns) -84: Performance: 19.450 1.234 +84: Performance: 22.740 1.055 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (519 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (2128 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -205835,7 +206109,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -205867,14 +206141,11 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 11 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.257 0.129 199.9 +84: Time: 0.080 0.040 199.5 84: (ns/day) (hour/ns) -84: Performance: 11.428 2.100 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 36.483 0.658 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -205892,14 +206163,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.019 199.7 +84: Time: 0.164 0.082 199.7 84: (ns/day) (hour/ns) -84: Performance: 76.727 0.313 +84: Performance: 17.897 1.341 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (543 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (2362 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -205921,7 +206192,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -205954,10 +206225,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.014 199.2 +84: Time: 0.194 0.097 199.7 84: (ns/day) (hour/ns) -84: Performance: 107.232 0.224 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 15.088 1.591 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -205975,14 +206246,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.110 0.055 199.8 +84: Time: 0.192 0.096 199.8 84: (ns/day) (hour/ns) -84: Performance: 26.768 0.897 +84: Performance: 15.245 1.574 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (455 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (1111 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -206012,7 +206283,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206045,10 +206316,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.048 0.024 199.1 +84: Time: 0.159 0.080 199.6 84: (ns/day) (hour/ns) -84: Performance: 61.120 0.393 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 18.464 1.300 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206065,15 +206336,17 @@ 84: 84: Writing final coordinates. 84: +84: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.057 0.029 199.6 +84: Time: 0.130 0.065 199.7 84: (ns/day) (hour/ns) -84: Performance: 51.152 0.469 +84: Performance: 22.644 1.060 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (492 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (1734 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -206095,7 +206368,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206128,10 +206401,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.016 199.2 +84: Time: 0.334 0.167 199.8 84: (ns/day) (hour/ns) -84: Performance: 94.088 0.255 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 8.799 2.728 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206149,14 +206422,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.017 199.6 +84: Time: 0.297 0.149 199.9 84: (ns/day) (hour/ns) -84: Performance: 84.260 0.285 +84: Performance: 9.878 2.430 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (426 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (1913 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -206186,7 +206459,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206219,10 +206492,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.103 0.052 199.8 +84: Time: 0.104 0.052 199.4 84: (ns/day) (hour/ns) -84: Performance: 28.487 0.842 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 28.130 0.853 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206240,14 +206513,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.020 199.6 +84: Time: 0.167 0.084 199.7 84: (ns/day) (hour/ns) -84: Performance: 73.983 0.324 +84: Performance: 17.587 1.365 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (593 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (1251 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -206277,7 +206550,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206310,10 +206583,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.299 0.150 199.9 +84: Time: 0.164 0.082 199.7 84: (ns/day) (hour/ns) -84: Performance: 9.818 2.445 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 17.910 1.340 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206330,15 +206603,17 @@ 84: 84: Writing final coordinates. 84: +84: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.424 0.212 200.0 +84: Time: 0.170 0.085 199.8 84: (ns/day) (hour/ns) -84: Performance: 6.930 3.463 +84: Performance: 17.282 1.389 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (765 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (1253 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -206374,7 +206649,7 @@ 84: There were 3 NOTEs 84: 84: There were 2 WARNINGs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206406,14 +206681,11 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 10 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.287 0.143 199.9 +84: Time: 0.064 0.032 199.2 84: (ns/day) (hour/ns) -84: Performance: 10.238 2.344 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 45.608 0.526 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206431,14 +206703,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.107 0.054 199.9 +84: Time: 0.392 0.196 199.9 84: (ns/day) (hour/ns) -84: Performance: 27.322 0.878 +84: Performance: 7.492 3.203 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (583 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (862 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -206468,7 +206740,7 @@ 84: There were 3 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206501,10 +206773,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.070 0.035 199.3 +84: Time: 0.078 0.039 199.5 84: (ns/day) (hour/ns) -84: Performance: 41.749 0.575 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 37.352 0.643 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206522,14 +206794,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.224 0.112 199.8 +84: Time: 0.098 0.049 199.6 84: (ns/day) (hour/ns) -84: Performance: 13.113 1.830 +84: Performance: 29.764 0.806 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (546 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (795 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -206556,7 +206828,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206589,10 +206861,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.015 198.8 +84: Time: 0.052 0.026 198.8 84: (ns/day) (hour/ns) -84: Performance: 98.513 0.244 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 56.471 0.425 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206610,14 +206882,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.026 199.4 +84: Time: 0.054 0.027 199.4 84: (ns/day) (hour/ns) -84: Performance: 55.430 0.433 +84: Performance: 54.286 0.442 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (642 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (744 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -206644,7 +206916,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206677,10 +206949,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.066 0.033 199.2 +84: Time: 0.084 0.042 199.4 84: (ns/day) (hour/ns) -84: Performance: 44.498 0.539 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 35.038 0.685 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206697,18 +206969,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 17 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.121 0.060 199.7 +84: Time: 0.063 0.032 199.0 84: (ns/day) (hour/ns) -84: Performance: 24.334 0.986 +84: Performance: 46.111 0.520 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (539 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (833 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -206743,7 +207012,7 @@ 84: There were 4 NOTEs 84: 84: There was 1 WARNING -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206776,10 +207045,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.012 199.0 +84: Time: 0.048 0.024 199.2 84: (ns/day) (hour/ns) -84: Performance: 124.539 0.193 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 61.017 0.393 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206796,18 +207065,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 11 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.241 0.121 199.9 +84: Time: 0.050 0.025 199.3 84: (ns/day) (hour/ns) -84: Performance: 12.175 1.971 +84: Performance: 58.174 0.413 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (714 ms) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (806 ms) 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -206834,7 +207100,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206867,10 +207133,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.324 0.162 199.9 +84: Time: 0.035 0.018 198.9 84: (ns/day) (hour/ns) -84: Performance: 9.069 2.646 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 83.029 0.289 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Changing nstlist from 8 to 20, rlist from 0.764 to 0.882 84: @@ -206887,19 +207153,16 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 10 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.293 0.147 200.0 +84: Time: 0.059 0.030 199.2 84: (ns/day) (hour/ns) -84: Performance: 10.018 2.396 +84: Performance: 49.568 0.484 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (755 ms) -84: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (10589 ms total) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (668 ms) +84: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (22016 ms total) 84: 84: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 84: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -206928,7 +207191,7 @@ 84: 2 3 5 1.112 nm 1.000 nm 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -206960,10 +207223,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.018 199.7 +84: Time: 0.143 0.071 199.8 84: (ns/day) (hour/ns) -84: Performance: 81.636 0.294 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 20.570 1.167 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -206980,15 +207243,15 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.016 199.3 +84: Time: 0.063 0.031 199.4 84: (ns/day) (hour/ns) -84: Performance: 90.613 0.265 +84: Performance: 46.636 0.515 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (46 ms) -84: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (47 ms total) +84: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (124 ms) +84: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (124 ms total) 84: 84: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 84: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -207017,7 +207280,7 @@ 84: 2 3 5 1.112 nm 1.000 nm 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -207049,10 +207312,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.089 0.045 199.7 +84: Time: 0.053 0.027 199.0 84: (ns/day) (hour/ns) -84: Performance: 33.003 0.727 -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Performance: 55.384 0.433 +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -207068,24 +207331,23 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 11 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) +84: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.282 0.141 199.9 +84: Time: 0.069 0.034 199.4 84: (ns/day) (hour/ns) -84: Performance: 10.401 2.307 +84: Performance: 42.606 0.563 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 84: -84: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (210 ms) -84: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (210 ms total) +84: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (77 ms) +84: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (77 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 94 tests from 4 test suites ran. (20782 ms total) +84: [==========] 94 tests from 4 test suites ran. (50648 ms total) 84: [ PASSED ] 94 tests. -84/85 Test #84: MdrunSimulatorComparison .................. Passed 20.81 sec +84/85 Test #84: MdrunSimulatorComparison .................. Passed 50.69 sec test 85 Start 85: MdrunVirtualSiteTests @@ -207126,7 +207388,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Update groups can not be used for this system because an incompatible virtual site type is used @@ -207154,24 +207416,24 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.1%. -85: The balanceable part of the MD step is 25%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.0%. +85: Average load imbalance: 5.0%. +85: The balanceable part of the MD step is 29%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 64 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.046 0.023 199.6 +85: Time: 0.229 0.115 199.4 85: (ns/day) (hour/ns) -85: Performance: 33.756 0.711 +85: Performance: 6.780 3.540 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: trr version: GMX_trn_file (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (37 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (141 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -207197,7 +207459,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Update groups can not be used for this system because an incompatible virtual site type is used @@ -207225,23 +207487,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 10.5%. +85: The balanceable part of the MD step is 29%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.0%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 198.9 +85: Time: 0.074 0.037 198.7 85: (ns/day) (hour/ns) -85: Performance: 39.351 0.610 +85: Performance: 20.942 1.146 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (311 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (53 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -207268,7 +207530,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Update groups can not be used for this system because an incompatible virtual site type is used @@ -207296,23 +207558,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 8.5%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.2%. +85: Average load imbalance: 5.9%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 198.0 +85: Time: 0.092 0.046 199.4 85: (ns/day) (hour/ns) -85: Performance: 60.927 0.394 +85: Performance: 16.868 1.423 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (35 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (60 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -207339,7 +207601,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -207373,18 +207635,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.9 +85: Time: 0.040 0.020 198.5 85: (ns/day) (hour/ns) -85: Performance: 65.517 0.366 +85: Performance: 38.885 0.617 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (51 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (46 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -207411,7 +207673,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -207445,18 +207707,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options +85: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.015 198.7 +85: Time: 0.079 0.040 199.4 85: (ns/day) (hour/ns) -85: Performance: 50.441 0.476 +85: Performance: 19.533 1.229 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (79 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (69 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -207483,7 +207744,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -207517,18 +207778,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.012 198.5 +85: Time: 0.035 0.018 194.0 85: (ns/day) (hour/ns) -85: Performance: 66.451 0.361 +85: Performance: 43.674 0.550 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (283 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (48 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -207560,7 +207821,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -207594,18 +207855,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.8 +85: Time: 0.035 0.017 198.7 85: (ns/day) (hour/ns) -85: Performance: 94.381 0.254 +85: Performance: 44.439 0.540 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (145 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (41 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -207637,7 +207898,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -207671,18 +207932,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.7 +85: Time: 0.037 0.019 198.8 85: (ns/day) (hour/ns) -85: Performance: 96.681 0.248 +85: Performance: 41.727 0.575 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (52 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (46 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -207714,7 +207975,7 @@ 85: 85: 85: There were 5 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -207748,18 +208009,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 198.0 +85: Time: 0.033 0.016 198.7 85: (ns/day) (hour/ns) -85: Performance: 88.377 0.272 +85: Performance: 47.366 0.507 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (38 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (41 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -207786,7 +208047,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Update groups can not be used for this system because an incompatible virtual site type is used @@ -207814,23 +208075,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 9.0%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.5%. +85: Average load imbalance: 0.1%. +85: The balanceable part of the MD step is 28%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.0%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.3 +85: Time: 0.033 0.017 198.5 85: (ns/day) (hour/ns) -85: Performance: 83.318 0.288 +85: Performance: 46.340 0.518 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (24 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (31 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -207856,7 +208117,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Update groups can not be used for this system because an incompatible virtual site type is used @@ -207884,23 +208145,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 9.0%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.8%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 53 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.1 +85: Time: 0.031 0.016 198.6 85: (ns/day) (hour/ns) -85: Performance: 81.925 0.293 +85: Performance: 49.177 0.488 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (24 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (29 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -207929,7 +208190,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -207963,18 +208224,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options +85: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.008 197.9 +85: Time: 0.038 0.019 198.9 85: (ns/day) (hour/ns) -85: Performance: 92.336 0.260 +85: Performance: 41.132 0.583 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (38 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (42 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -208001,7 +208261,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -208035,18 +208295,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.016 198.7 +85: Time: 0.033 0.017 198.5 85: (ns/day) (hour/ns) -85: Performance: 49.137 0.488 +85: Performance: 47.106 0.509 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (77 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (41 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -208075,7 +208335,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -208109,18 +208369,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.9 +85: Time: 0.038 0.019 198.7 85: (ns/day) (hour/ns) -85: Performance: 93.991 0.255 +85: Performance: 40.959 0.586 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (247 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (44 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -208147,7 +208407,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -208181,18 +208441,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.029 0.015 198.6 +85: Time: 0.038 0.019 198.9 85: (ns/day) (hour/ns) -85: Performance: 52.875 0.454 +85: Performance: 41.191 0.583 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (262 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (44 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -208221,7 +208481,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -208255,18 +208515,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.036 0.018 199.2 +85: Time: 0.032 0.016 198.7 85: (ns/day) (hour/ns) -85: Performance: 43.299 0.554 +85: Performance: 47.959 0.500 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (113 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (40 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -208293,7 +208553,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -208327,18 +208587,15 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 76 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.020 179.7 +85: Time: 0.034 0.017 199.1 85: (ns/day) (hour/ns) -85: Performance: 39.577 0.606 +85: Performance: 44.930 0.534 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (93 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (42 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -208365,7 +208622,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 85: @@ -208399,18 +208656,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 199.0 +85: Time: 0.036 0.018 198.6 85: (ns/day) (hour/ns) -85: Performance: 56.649 0.424 +85: Performance: 42.875 0.560 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (93 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (44 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -208449,7 +208706,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 85: @@ -208483,18 +208740,18 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 198.2 +85: Time: 0.155 0.077 199.6 85: (ns/day) (hour/ns) -85: Performance: 99.189 0.242 +85: Performance: 10.040 2.390 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (301 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (116 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -208521,7 +208778,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 85: @@ -208559,14 +208816,14 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 198.4 +85: Time: 0.059 0.030 199.3 85: (ns/day) (hour/ns) -85: Performance: 88.091 0.272 +85: Performance: 26.247 0.914 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (307 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (117 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -208593,7 +208850,7 @@ 85: 85: 85: There were 4 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 85: @@ -208627,18 +208884,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 51 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options +85: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 198.7 +85: Time: 0.053 0.027 198.7 85: (ns/day) (hour/ns) -85: Performance: 60.618 0.396 +85: Performance: 29.191 0.822 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: Reading file /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (double precision) 85: 85: Reading virtual site types... -85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (296 ms) +85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (112 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -208651,28 +208907,28 @@ 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 85: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 85: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -85: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (2922 ms total) +85: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1260 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 37 tests from 2 test suites ran. (2979 ms total) +85: [==========] 37 tests from 2 test suites ran. (1390 ms total) 85: [ PASSED ] 37 tests. -85/85 Test #85: MdrunVirtualSiteTests ..................... Passed 3.01 sec +85/85 Test #85: MdrunVirtualSiteTests ..................... Passed 1.42 sec 100% tests passed, 0 tests failed out of 85 Label Time Summary: -GTest = 208.56 sec*proc (83 tests) -IntegrationTest = 98.50 sec*proc (26 tests) -MpiTest = 112.98 sec*proc (19 tests) -QuickGpuTest = 23.71 sec*proc (18 tests) -SlowGpuTest = 151.29 sec*proc (14 tests) -SlowTest = 101.36 sec*proc (13 tests) -UnitTest = 8.70 sec*proc (44 tests) +GTest = 452.58 sec*proc (83 tests) +IntegrationTest = 182.37 sec*proc (26 tests) +MpiTest = 252.82 sec*proc (19 tests) +QuickGpuTest = 39.51 sec*proc (18 tests) +SlowGpuTest = 366.07 sec*proc (14 tests) +SlowTest = 258.42 sec*proc (13 tests) +UnitTest = 11.79 sec*proc (44 tests) -Total Test time (real) = 208.73 sec +Total Test time (real) = 453.35 sec touch build-basic dh_testdir -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.1/build/mpi/lib /usr/bin/make -j42 -C build/mpi +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.1/build/mpi/lib /usr/bin/make -j20 -C build/mpi make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -208680,147 +208936,164 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi 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'/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/parser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c 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PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/errhandler.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/tmpi_malloc.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwlzh.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/atomic.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/lock.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx 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-I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/dict.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/fixpoint.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffman.c make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwt.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/pthreads.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/coder.c make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_abf.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx 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-I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/energyterm.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. 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cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/basicoptions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_abf.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_alb.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 2%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_histogram.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 2%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF 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/build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoption.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoptionmanager.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp -[ 2%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_coordnums.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_rotations.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 2%] Built target gmx_objlib +[ 2%] Built target linearalgebra 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvargrid.cpp @@ -208829,16 +209102,13 @@ cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_io.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_replicas.cpp -[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_system.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_tcl.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 2%] Built target mdrun_objlib +[ 4%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_volmaps.cpp -[ 2%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands.cpp @@ -208847,49 +209117,35 @@ cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/nr_jacobi.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 2%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 2%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 4%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 4%] Built target options +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 9%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 9%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/findallgputasks.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/reportgpuusage.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/computeglobalselement.cpp @@ -208912,12 +209168,12 @@ cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/statepropagatordata.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 9%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 9%] Built target taskassignment -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 13%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' @@ -208949,6 +209205,15 @@ cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/init.cpp +In file included from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.1/build/mpi/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.8.0" + | +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.10.0" + | cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include 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/build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetree.cpp @@ -208971,19 +209236,11 @@ cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/sysinfo.cpp -In file included from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.1/build/mpi/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.8.0" - | -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.10.0" - | cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/txtdump.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp @@ -209018,7 +209275,6 @@ cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp @@ -209736,57 +209992,57 @@ [100%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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'/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/resourceassignment.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/context.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2024.1/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include 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-I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/interactions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp 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CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/nbnxmsetuphelpers.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include 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-isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/session.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/status.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/system.cpp +[100%] Built target gmx cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/conversions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/setup.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[100%] Built target gmx cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi.so.0 -o ../../lib/libgmxapi_mpi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi.so.0.4.0 ../../lib/libgmxapi_mpi.so.0 ../../lib/libgmxapi_mpi.so @@ -209795,15 +210051,15 @@ /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp/sessionresources.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /usr/include/python3.11 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi/src/cpp/module.cpp @@ -209826,14 +210082,14 @@ /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp/nullpotential.cpp @@ -209878,16 +210134,16 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/samples/argon-forces-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/mpi/lib @@ -209900,7 +210156,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -j42 -C build/mpi-dp +/usr/bin/make -j20 -C build/mpi-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.1/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2024.1/build/mpi-dp//CMakeFiles/progress.marks @@ -209908,221 +210164,221 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/scanner.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/errhandler.cpp cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/tmpi_malloc.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/lmfit/lmmin.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/atomic.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/lock.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwlzh.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwt.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/dict.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/pthreads.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/basicoptions.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/fixpoint.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/gmx_arpack.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c 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/build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffman.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/energyterm.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 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CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/mdrun.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/sparsematrix.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffmem.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoption.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractoption.cpp -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/errhandler.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/energyterm.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops 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-c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_abf.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/gmx.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/abstractsection.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/mtf.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 1%] Built target release-version-info +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/lock.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/pthreads.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvar_neuralnetworkcompute.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/coder.c cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvaratoms.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 3%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffman.c +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffmem.c +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/rle.c +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/warnmalloc.c +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/widemuldiv.c +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc2.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 3%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsection.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc3.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 3%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_combination.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/widemuldiv.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc2.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 3%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/output.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_distances.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_gpath.cpp -[ 3%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_neuralnetwork.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 3%] Built target scanner +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_protein.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/xtc3.c -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsection.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarparse.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_io.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 3%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_system.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 3%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarproxy_tcl.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF 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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 7%] Built target options cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvartypes.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include 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src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarvalue.cpp cd 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-make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/transformationcoordinate.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 5%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 7%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' [ 9%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidesimulationworkload.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/reportgpuusage.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/checkpointhelper.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/usergpuids.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/expandedensembleelement.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp @@ -210136,6 +210392,8 @@ cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 9%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/trajectoryelement.cpp @@ -210143,8 +210401,6 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' [ 13%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 13%] Built target taskassignment -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' [ 15%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' @@ -210176,6 +210432,15 @@ cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/init.cpp +In file included from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.8.0" + | +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.10.0" + | cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/keyvaluetree.cpp @@ -210198,17 +210463,9 @@ cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/sysinfo.cpp -In file included from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.8.0" - | -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.10.0" - | cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/textwriter.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/txtdump.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp @@ -210244,7 +210501,6 @@ cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include 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/build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.1/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp @@ -210965,55 +211221,55 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/resourceassignment.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/gmxapi.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/md.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/interactions.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/nbnxmsetuphelpers.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/particletype.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/context.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/simulationstate.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/topologyhelpers.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/md.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/topology.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/status.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/system.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/virials.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 94%] Built target gmx cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include 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api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include 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-Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/setup.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 94%] Built target gmx cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi_d.so.0 -o ../../lib/libgmxapi_mpi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi_d.so.0.4.0 ../../lib/libgmxapi_mpi_d.so.0 ../../lib/libgmxapi_mpi_d.so @@ -211027,29 +211283,29 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/samples/argon-forces-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/samples/argon-forces-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/samples/methane-water-integration.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/mpi-dp/lib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 98%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' [100%] Built target methane-water-integration +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/mpi-dp/lib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.1/build/mpi-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.1/build/mpi/lib /usr/bin/make -j42 -C build/mpi tests +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.1/build/mpi/lib /usr/bin/make -j20 -C build/mpi tests make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -211061,39 +211317,39 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' @@ -211101,86 +211357,86 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/src/gtest-all.cc +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +[ 0%] Built target release-version-info make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/src/gtest-all.cc make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 0%] Built target gmx_objlib -[ 1%] Built target thread_mpi -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +[ 0%] Built target mdrun_objlib +[ 1%] Built target energyanalysis +[ 2%] Built target thread_mpi [ 1%] Built target scanner -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 2%] Built target tng_io_obj -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 2%] Built target lmfit_objlib -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 2%] Built target mdrun_objlib -[ 2%] Built target energyanalysis -[ 2%] Built target release-version-info [ 2%] Built target linearalgebra +[ 1%] Built target lmfit_objlib +[ 2%] Built target tng_io_obj +[ 1%] Built target options /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 2%] Built target options +[ 5%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 2%] Built target pulling +[ 5%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 5%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' @@ -211204,9 +211460,9 @@ [ 57%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' @@ -211217,54 +211473,54 @@ make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 57%] Built target gmx -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2024.1/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/spc2.top +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 57%] Built target gmxapi /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend +[ 57%] Built target nblib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" -[ 57%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 57%] Built target gmxapi_extension_resources +[ 57%] Built target argon-forces-integration /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -[ 57%] Built target argon-forces-integration [ 57%] Built target methane-water-integration make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build @@ -211288,7 +211544,7 @@ There were 2 NOTEs -Setting the LD random seed to 973035495 +Setting the LD random seed to -532809 Generated 3 of the 3 non-bonded parameter combinations @@ -211321,39 +211577,39 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/src/gmock-all.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/src/gtest_main.cc +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -I/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/src/gmock-all.cc cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest_main.so.1.13.0 -o ../../../../lib/libgtest_main.so.1.13.0 CMakeFiles/gtest_main.dir/src/gtest_main.cc.o ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 57%] Built target gtest_main /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/depend +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.1/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/tests/test_histogram.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/mpi/lib -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 58%] Built target gmxapi_extension_histogram-test cd /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_bounding-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o" -o ../../../bin/gmxapi_extension_bounding-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.1/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 58%] Built target gmxapi_extension_histogram-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 58%] Built target gmxapi_extension_bounding-test cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmock.so.1.13.0 -o ../../../../lib/libgmock.so.1.13.0 "CMakeFiles/gmock.dir/src/gmock-all.cc.o" ../../../../lib/libgtest.so.1.13.0 @@ -211400,236 +211656,154 @@ [ 59%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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/build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends 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&& /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/energyreader.cpp -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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'/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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-f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/xvgtest_tests.cpp +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/calcvir.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/bitmask32.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/tables/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constrtestrunners.cpp -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvars.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/tests/electricfield.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/exclusions.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests/mock_helptopic.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/bonded.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/tests/electricfield.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include 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src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/exclusions.cpp /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 59%] Built target utility-mpi-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/position_restraints.cpp -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/energydrifttracker.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/refdata_tests.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 59%] Built target domdec-test +[ 59%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -211637,31 +211811,48 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/clfftinitializer.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/moduletest.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/colvars/tests/colvars.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +[ 59%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/cpuinfo.cpp +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 59%] Built target testutils-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmegathertest.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmesolvetest.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 59%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" -[ 61%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/listoflists.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/arrayrefwithpadding.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" @@ -211669,26 +211860,18 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src 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/usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include 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&& /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem 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Built target applied_forces-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" @@ -211696,26 +211879,19 @@ /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/accessor_policy.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/pairs.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/tests/testasserts_tests.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 61%] Built target nblib_test_infrastructure -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/message_string_collector.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 61%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/simulationsignal.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/coordinatetransformation.cpp +[ 59%] Built target nblib_test_infrastructure /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -211723,8 +211899,8 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/enerdata.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/extensions.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 59%] Built target domdec-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" @@ -211732,40 +211908,48 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests/helpformat.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 59%] Built target fft-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 61%] Built target nonbonded-fep-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/layouts.cpp +[ 59%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -211773,30 +211957,10 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/exponentialdistribution.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/gammadistribution.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/device_buffer.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/normaldistribution.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/updategroupscog.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/mdspan.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 64%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 64%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/pbcenums.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/seed.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem 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-o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem 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/usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/tests/mshift.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 61%] Built target nbnxm-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tables/tests/splinetable.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmesolvetest.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 61%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/gammadistribution.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/position_restraints.cpp +[ 62%] Built target onlinehelp-test +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/threefry.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/uniformintdistribution.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 64%] Built target fft-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/tests/mdspan.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/typecasts.cpp -[ 64%] Built target awh-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 63%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include 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CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 64%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/tests/pull.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constrtestrunners.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 64%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -211876,42 +212060,11 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/base.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g 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/build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -211919,6 +212072,16 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/device_management.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/normaldistribution.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/bootstrap_loadstore.cpp +make[4]: Leaving directory 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/seed.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 64%] Built target taskassignment-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -211942,6 +212112,9 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_chi.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 64%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -211949,43 +212122,34 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/scalar.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/exclusionblocks.cpp +[ 66%] Built target mdspan-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -[ 66%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/tabulatednormaldistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [ 67%] Built target hardware-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genconf.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 67%] Built target ewald-test cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 67%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/stringutil.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/template_mp.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/textreader.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 68%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/textwriter.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 68%] Built target pull-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_mindist.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 68%] Built target listed_forces-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -211993,46 +212157,35 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/genrestr.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include 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src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/device_buffer.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 71%] Built target compat-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -212040,16 +212193,34 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/datatest.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/tests/typecasts.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmetestcommon.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/exponentialmovingaverage.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/tests/gmx_traj.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/correlationdataset.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 71%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/tests/expfit.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g 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/build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include 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src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/readir.cpp /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" @@ -212102,17 +212277,28 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 74%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 74%] Built target ewald-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" @@ -212120,89 +212306,75 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF 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/usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 75%] Built target energyanalysis-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_math.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem 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CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/confio.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o 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/build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/random/tests/uniformrealdistribution.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/gausstransform.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/tests/simd_memory.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/bitmask64.cpp +[ 75%] Built target correlations-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/poscalc.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 75%] Built target mdtypes-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/helpwriting.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 75%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 76%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/outputfiles.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/trajectory_writing.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 76%] Built target pdb2gmx1-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/selectioncollection.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/testmodule.cpp +[ 75%] Built target mdtypes-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend +[ 75%] Built target topology-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/filemd5.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/filetypes.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcserializer.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/tools/tests/trjconv.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/trajectory_writing.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 76%] Built target table-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcdensitymap.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +[ 76%] Built target random-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -212210,23 +212382,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/minimize.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 77%] Built target utility-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/topdirs.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/normalmodes.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 79%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem 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+cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/nbsearch.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 77%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/domain_decomposition.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/normalmodes.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/fixedcapacityvector.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/selectioncollection.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 79%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -212249,6 +212472,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisim.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 80%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -212256,7 +212481,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/tests/selectionoption.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 80%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -212264,8 +212490,23 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 81%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -212297,33 +212543,66 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/termination.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/optimization.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 81%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem 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src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/range.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/tests/topdirs.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/vectypes.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 81%] Built target mdrun-mpi-pme-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 79%] Built target tool-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 83%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -212331,18 +212610,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/freeenergy.cpp -cd 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/tests/settimestep.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 79%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 83%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -212350,6 +212626,7 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pull.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/mimic.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -212357,25 +212634,31 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/typetraits.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 79%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 83%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 80%] Built target options-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g 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cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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mdrun-single-rank-algorithms-test -[ 81%] Built target mdrun-tpi-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 81%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 84%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem 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CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/DependInfo.cmake "--color=" @@ -212417,40 +212703,33 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx 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/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/context.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 84%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests/workflow.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 85%] Built target mdrun-non-integrator-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +[ 85%] Built target mdrun-coordination-basic-test +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/workflow/tests/workflow.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 83%] Built target coordinateio-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 83%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/status.cpp -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' @@ -212464,6 +212743,17 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 85%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -212471,153 +212761,94 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/tpr.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/interactions.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +[ 87%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/tests /build/reproducible-path/gromacs-2024.1/build/mpi 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/usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 +[ 88%] Built target selection-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 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"CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f 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/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem 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-o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/stopsignaler.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 83%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/api/nblib/tests/simstate.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong 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'/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 84%] Built target analysisdata-test-shared -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 85%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/helpers.cpp +[ 88%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests/setup.cpp -[ 85%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/listedtesthelpers.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 87%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/particletype.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 +[ 89%] Built target mdlib-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include 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"CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api 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/build/reproducible-path/gromacs-2024.1/api/nblib/tests/particletype.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/kernels.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 87%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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/build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/version.cpp -make[4]: Leaving directory 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. 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-DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/calculator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 88%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o 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-isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 89%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" +[ 90%] Built target utility-test +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/status.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o 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../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 89%] Built target nblib-tpr-test -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -[ 90%] Built target gmxapi-mpi-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 92%] Built target workflow-details-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/topology.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/virials.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 92%] Built target workflow-details-mpi-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -212625,56 +212856,105 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/arraydata.cpp +[ 92%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF 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../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 90%] Built target mdrun-simulator-comparison-test +[ 92%] Built target nblib-tpr-test cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/simstate.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 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../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/tests/topology.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 93%] Built target gmxapi-mpi-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/tests/lifetime.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 90%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +[ 93%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 92%] Built target fileio-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp -[ 92%] Built target mdrun-rotation-test +[ 93%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/tests/version.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +[ 93%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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"CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 93%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/shiftforces.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" 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-I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/api/nblib/tests -I/build/reproducible-path/gromacs-2024.1/api/nblib/include -I/build/reproducible-path/gromacs-2024.1/api/nblib -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/nblib/listed_forces/tests/transformations.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlineparser.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/pairdist.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 94%] Built target selection-test +[ 94%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 94%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/tests/pargs.cpp +cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem 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CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem 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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/select.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/testutils/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 94%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 94%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 94%] Built target mdrunutility-mpi-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 94%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 94%] Built target commandline-test -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 94%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 96%] Built target math-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 98%] Built target trajectoryanalysis-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 98%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 98%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" 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-f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -212735,7 +212975,23 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[100%] Built target nblib-tests +[ 96%] Built target nblib-tests +cd 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'/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 97%] Built target math-test +cd /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" 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'/build/reproducible-path/gromacs-2024.1/build/mpi' +[100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -212791,7 +213047,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 1: @@ -212805,7 +213061,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2147466621 +1: Setting the LD random seed to 1266674923 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -212828,10 +213084,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.146 0.073 199.4 +1: Time: 0.482 0.241 199.9 1: (ns/day) (hour/ns) -1: Performance: 6.919 3.469 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1119 ms) +1: Performance: 2.099 11.434 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (743 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -212850,7 +213106,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 1: @@ -212864,7 +213120,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -570462353 +1: Setting the LD random seed to 2146819839 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -212887,10 +213143,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.069 0.035 199.4 +1: Time: 0.055 0.028 199.6 1: (ns/day) (hour/ns) -1: Performance: 14.624 1.641 -1: [ OK ] GmxApiTest.RunnerBasicMD (1168 ms) +1: Performance: 18.359 1.307 +1: [ OK ] GmxApiTest.RunnerBasicMD (573 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -212909,7 +213165,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 1: @@ -212927,7 +213183,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to 2147475227 +1: Setting the LD random seed to 2113666007 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -212950,10 +213206,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.781 0.390 199.9 +1: Time: 0.040 0.020 199.2 1: (ns/day) (hour/ns) -1: Performance: 9.077 2.644 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 177.021 0.136 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 1: @@ -212971,10 +213227,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.472 1.236 200.0 +1: Time: 0.041 0.020 199.6 1: (ns/day) (hour/ns) -1: Performance: 2.867 8.372 -1: [ OK ] GmxApiTest.RunnerReinitialize (2711 ms) +1: Performance: 173.110 0.139 +1: [ OK ] GmxApiTest.RunnerReinitialize (477 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -212993,7 +213249,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 1: @@ -213007,7 +213263,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -8405122 +1: Setting the LD random seed to -1140916354 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -213030,14 +213286,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.118 0.059 199.6 +1: Time: 0.040 0.020 199.2 1: (ns/day) (hour/ns) -1: Performance: 8.540 2.810 +1: Performance: 25.465 0.942 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -213072,11 +213328,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.767 0.883 200.0 +1: Time: 0.033 0.017 198.8 1: (ns/day) (hour/ns) -1: Performance: 0.573 41.883 +1: Performance: 30.324 0.791 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (1704 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (455 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -213097,7 +213353,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Changing nstlist from 10 to 1, rlist from 1.068 to 1 1: @@ -213111,7 +213367,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 2145369581 +1: Setting the LD random seed to -33572102 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -213134,10 +213390,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.102 0.051 199.5 +1: Time: 0.047 0.024 199.3 1: (ns/day) (hour/ns) -1: Performance: 16.582 1.447 -1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +1: Performance: 35.490 0.676 +1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.068 to 1 @@ -213155,10 +213411,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.118 0.059 199.6 +1: Time: 0.056 0.028 199.4 1: (ns/day) (hour/ns) -1: Performance: 5.695 4.214 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (827 ms) +1: Performance: 12.060 1.990 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (538 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -213177,7 +213433,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -362944518 +1: Setting the LD random seed to -683687955 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -213196,17 +213452,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (893 ms) +1: [ OK ] GmxApiTest.SystemConstruction (353 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (8430 ms total) +1: [----------] 9 tests from GmxApiTest (3142 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (8552 ms total) +1: [==========] 9 tests from 1 test suite ran. (3214 ms total) 1: [ PASSED ] 9 tests. - 1/89 Test #1: GmxapiExternalInterfaceTests ................. Passed 9.49 sec + 1/89 Test #1: GmxapiExternalInterfaceTests ................. Passed 3.76 sec test 2 Start 2: GmxapiMpiTests @@ -213217,22 +213473,28 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (159 ms) +2: [ OK ] GmxApiTest.AllContext (77 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (131 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (78 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (128 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (75 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to 861661837 -2: Setting the LD random seed to -809583169 +2: Setting the LD random seed to -74911233 +2: Setting the LD random seed to -2015660594 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: -2: Generating 1-4 interactions: fudge = 0.5 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 +2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -213242,12 +213504,12 @@ 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated o -2: scillational period of 1.1e-02 ps, which is less than 10 times +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm @@ -213256,39 +213518,25 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: 2: There were 2 NOTEs 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated o -2: scillational period of 1.1e-02 ps, which is less than 10 times +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -213297,7 +213545,15 @@ 2: 2: 2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: +2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 2: @@ -213312,23 +213568,20 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 21 % of the run time was spent in domain decomposition, -2: 4 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) +2: NOTE: 47 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 1.672 0.418 399.8 +2: Time: 0.104 0.026 398.1 2: (ns/day) (hour/ns) -2: Performance: 1.211 19.822 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1534 ms) +2: Performance: 19.451 1.234 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (614 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to -1144001157 -2: Setting the LD random seed to -671123553 -2: -2: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: -2: For a correct single-point energy evaluation with nsteps = 0, use -2: continuation = yes to avoid constraining the input coordinates. +2: Setting the LD random seed to -709918867 +2: Setting the LD random seed to -642009613 2: +2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -213339,15 +213592,21 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm 2: @@ -213355,52 +213614,45 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: -2: This run will generate roughly 0 Mb of data 2: 2: There were 2 NOTEs 2: -2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 -2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: Number of degrees of freedom in T-Coupling group rest is 18.00 -2: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: -2: NVE simulation: will use the initial temperature of 135.187 K for -2: determining the Verlet buffer size +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. 2: 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 135.187 K +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm +2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm 2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.017 nm, buffer size 0.017 nm +2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: +2: This run will generate roughly 0 Mb of data +2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: This run will generate roughly 0 Mb of data -2: -2: There were 3 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: There were 2 NOTEs +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -2: Can not increase nstlist because an NVE ensemble is used +2: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 +2: 2: Using 2 MPI processes 2: 2: Non-default thread affinity set, disabling internal thread affinity @@ -213408,23 +213660,24 @@ 2: Using 2 OpenMP threads per MPI process 2: 2: starting mdrun 'Water and methane' -2: 0 steps, 0.0 ps. -2: [ OK ] GmxApiTest.RunnerBasicMD (2229 ms) -2: [ RUN ] GmxApiTest.RunnerReinitialize +2: 2 steps, 0.0 ps. +2: +2: Writing final coordinates. 2: -2: NOTE: 25 % of the run time was spent in domain decomposition, -2: 21 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) +2: NOTE: 50 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.948 0.241 393.0 +2: Time: 1.892 0.473 399.9 2: (ns/day) (hour/ns) -2: Performance: 0.358 67.026 -2: Setting the LD random seed to 2088762814 -2: Setting the LD random seed to 2130656207 -2: Generating 1-4 interactions: fudge = 0.5 +2: Performance: 1.070 22.432 +2: [ OK ] GmxApiTest.RunnerBasicMD (1075 ms) +2: [ RUN ] GmxApiTest.RunnerReinitialize +2: Setting the LD random seed to -1073809412 +2: Setting the LD random seed to -1719730314 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -213435,13 +213688,18 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: @@ -213452,6 +213710,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -213461,22 +213720,6 @@ 2: 2: There were 2 NOTEs 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -213492,7 +213735,17 @@ 2: 2: 2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 2: @@ -213515,11 +213768,14 @@ 2: 2: Writing final coordinates. 2: +2: NOTE: 49 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 8.615 2.159 399.1 +2: Time: 1.003 0.251 399.8 2: (ns/day) (hour/ns) -2: Performance: 1.642 14.620 -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Performance: 14.128 1.699 +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 2: @@ -213533,21 +213789,30 @@ 2: 20 steps, 0.0 ps. 2: 2: Writing final coordinates. -2: [ OK ] GmxApiTest.RunnerReinitialize (5580 ms) -2: [ RUN ] GmxApiTest.RunnerChainedMD +2: +2: NOTE: 40 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 6.261 1.565 400.0 +2: Time: 0.105 0.026 398.2 2: (ns/day) (hour/ns) -2: Performance: 2.264 10.601 -2: Setting the LD random seed to -492466179 -2: Setting the LD random seed to -625117449 +2: Performance: 134.140 0.179 +2: [ OK ] GmxApiTest.RunnerReinitialize (927 ms) +2: [ RUN ] GmxApiTest.RunnerChainedMD +2: Setting the LD random seed to -68190577 +2: Setting the LD random seed to -1142964236 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Generating 1-4 interactions: fudge = 0.5 +2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -213557,7 +213822,11 @@ 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated o +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. +2: +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm @@ -213567,10 +213836,6 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: scillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. -2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: @@ -213581,16 +213846,15 @@ 2: 2: There were 2 NOTEs 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated o +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. +2: +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm 2: @@ -213598,21 +213862,16 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: scillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. -2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: +2: This run will generate roughly 0 Mb of data +2: 2: There were 2 NOTEs -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.068 to 1.212 2: @@ -213627,25 +213886,21 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 19 % of the run time was spent in domain decomposition, -2: 10 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) -2: -2: NOTE: 12 % of the run time was spent communicating energies, +2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options -2: trr version: GMX_trn_file +2: 2: Core t (s) Wall t (s) (%) -2: Time: 1.727 0.442 391.0 +2: Time: 0.297 0.074 399.4 2: (ns/day) (hour/ns) -2: Performance: 1.146 20.939 -2: (single precision) -2: +2: Performance: 6.810 3.524 2: trr version: GMX_trn_file (single precision) 2: +2: trr version: GMX_trn_file (single precision) 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +2: +2: Setting nsteps to 4 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 2: Input file: -2: Input file: 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 2 @@ -213656,13 +213911,14 @@ 2: 2: Output file: 2: Run start step 0 -2: Setting nsteps to 4 2: Run start time 0 ps 2: Step to be made during run 4 2: Runtime for the run 0.0078125 ps 2: Run end step 4 2: Run end time 0.0078125 ps 2: +2: Setting nsteps to 4 +2: Input file: 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 2 @@ -213670,7 +213926,6 @@ 2: Run end step 2 2: Run end time 0.00390625 ps 2: -2: Setting nsteps to 4 2: 2: Output file: 2: Run start step 0 @@ -213680,7 +213935,7 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.059 to 1.187 2: @@ -213695,27 +213950,33 @@ 2: 2: Writing final coordinates. 2: -2: -2: NOTE: 11 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) +2: NOTE: 49 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 1.185 0.296 399.8 +2: Time: 0.135 0.034 398.9 2: (ns/day) (hour/ns) -2: Performance: 1.708 14.054 +2: Performance: 14.953 1.605 +2: 2: -2: [ OK ] GmxApiTest.RunnerChainedMD (2147 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (663 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to -38568457 -2: Setting the LD random seed to -35766402 +2: Setting the LD random seed to -1711867919 +2: Setting the LD random seed to -537208545 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Generating 1-4 interactions: fudge = 0.5 +2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -213729,9 +213990,9 @@ 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm 2: @@ -213739,21 +214000,15 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: 2: There were 2 NOTEs -2: This run will generate roughly 0 Mb of data -2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -213763,6 +214018,8 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -213771,8 +214028,6 @@ 2: 2: There were 2 NOTEs 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm @@ -213780,7 +214035,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 2: Changing nstlist from 10 to 1, rlist from 1.068 to 1 2: @@ -213798,26 +214053,20 @@ 2: 2: Dynamic load balancing report: 2: DLB was turned on during the run due to measured imbalance. -2: Average load imbalance: 23.0%. -2: The balanceable part of the MD step is 37%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 8.5%. +2: Average load imbalance: 12.8%. +2: The balanceable part of the MD step is 22%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 2.8%. 2: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 2: -2: NOTE: 8.5 % of the available CPU time was lost due to load imbalance -2: in the domain decomposition. -2: You can consider manually changing the decomposition (option -dd); -2: e.g. by using fewer domains along the box dimension in which there is -2: considerable inhomogeneity in the simulated system. -2: -2: NOTE: 30 % of the run time was spent in domain decomposition, -2: 16 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 45 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 4.097 1.024 399.9 +2: Time: 0.114 0.029 398.4 2: (ns/day) (hour/ns) -2: Performance: 0.824 29.138 -2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +2: Performance: 29.581 0.811 +2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 2: Changing nstlist from 10 to 1, rlist from 1.068 to 1 @@ -213835,38 +214084,37 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 32.2%. -2: The balanceable part of the MD step is 27%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 8.7%. -2: -2: NOTE: 8.7 % of the available CPU time was lost due to load imbalance -2: in the domain decomposition. -2: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -2: You can also consider manually changing the decomposition (option -dd); -2: e.g. by using fewer domains along the box dimension in which there is -2: considerable inhomogeneity in the simulated system. -2: -2: NOTE: 28 % of the run time was spent in domain decomposition, -2: 11 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) +2: Average load imbalance: 7.8%. +2: The balanceable part of the MD step is 8%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 0.6%. 2: -2: NOTE: 5 % of the run time was spent communicating energies, +2: +2: NOTE: 47 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 2.145 0.536 399.9 +2: Time: 0.095 0.024 398.1 2: (ns/day) (hour/ns) -2: Performance: 0.629 38.140 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (2823 ms) +2: Performance: 14.137 1.698 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (650 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to 519552999 -2: Setting the LD random seed to -38865943 +2: Setting the LD random seed to -287328518 +2: Setting the LD random seed to -1313761 +2: +2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' @@ -213897,15 +214145,6 @@ 2: 2: There were 2 NOTEs 2: -2: Generating 1-4 interactions: fudge = 0.5 -2: Generated 331705 of the 331705 non-bonded parameter combinations -2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -213914,14 +214153,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm @@ -213931,17 +214162,25 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.SystemConstruction (848 ms) +2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: [ OK ] GmxApiTest.SystemConstruction (439 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (15596 ms total) +2: [----------] 13 tests from GmxApiTest (4604 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (15838 ms total) +2: [==========] 13 tests from 1 test suite ran. (4673 ms total) 2: [ PASSED ] 13 tests. - 2/89 Test #2: GmxapiMpiTests ............................... Passed 16.78 sec + 2/89 Test #2: GmxapiMpiTests ............................... Passed 5.16 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -213969,7 +214208,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -1452292135 +3: Setting the LD random seed to 2010817519 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -213988,7 +214227,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (867 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (366 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -214007,7 +214246,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to 1831656703 +3: Setting the LD random seed to -1291911690 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -214026,13 +214265,13 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (871 ms) -3: [----------] 2 tests from GmxApiTest (1747 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (343 ms) +3: [----------] 2 tests from GmxApiTest (709 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (1879 ms total) +3: [==========] 2 tests from 1 test suite ran. (785 ms total) 3: [ PASSED ] 2 tests. - 3/89 Test #3: GmxapiInternalInterfaceTests ................. Passed 2.76 sec + 3/89 Test #3: GmxapiInternalInterfaceTests ................. Passed 1.31 sec test 4 Start 4: GmxapiInternalsMpiTests @@ -214043,8 +214282,8 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -201328641 -4: Setting the LD random seed to -1182802039 +4: Setting the LD random seed to 1261699070 +4: Setting the LD random seed to 2105005916 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -214064,15 +214303,9 @@ 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: -4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -4: -4: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm -4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -214080,10 +214313,16 @@ 4: 4: 4: -4: This run will generate roughly 0 Mb of data -4: 4: There were 2 NOTEs 4: +4: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.068 nm, buffer size 0.068 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: +4: This run will generate roughly 0 Mb of data +4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' @@ -214092,21 +214331,13 @@ 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -4: estimated o -4: scillational period of 1.1e-02 ps, which is less than 10 times +4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: -4: Number of degrees of freedom in T-Coupling group System is 18.00 -4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: 4: -4: -4: There were 2 NOTEs 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm 4: @@ -214115,13 +214346,21 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: Setting the LD random seed to 430960637 -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (1165 ms) +4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (550 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow +4: Setting the LD random seed to -1134068225 4: -4: Generating 1-4 interactions: fudge = 0.5 4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Setting the LD random seed to -33555366 +4: Generating 1-4 interactions: fudge = 0.5 +4: Setting the LD random seed to -4264001 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -214129,15 +214368,18 @@ 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: +4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 +4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: -4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm 4: @@ -214145,19 +214387,16 @@ 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: +4: This run will generate roughly 0 Mb of data +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. 4: 4: 4: -4: This run will generate roughly 0 Mb of data -4: 4: There were 2 NOTEs 4: -4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Generating 1-4 interactions: fudge = 0.5 -4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' @@ -214170,9 +214409,9 @@ 4: the time step of 2.0e-03 ps. 4: Maybe you forgot to change the constraints mdp option. 4: -4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: Number of degrees of freedom in T-Coupling group System is 18.00 4: 4: Calculated rlist for 1x1 atom pair-list as 1.091 nm, buffer size 0.091 nm 4: @@ -214189,13 +214428,13 @@ 4: This run will generate roughly 0 Mb of data 4: 4: There were 2 NOTEs -4: [ OK ] GmxApiTest.CreateApiWorkflow (959 ms) -4: [----------] 2 tests from GmxApiTest (2132 ms total) +4: [ OK ] GmxApiTest.CreateApiWorkflow (664 ms) +4: [----------] 2 tests from GmxApiTest (1249 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (2393 ms total) +4: [==========] 2 tests from 1 test suite ran. (1317 ms total) 4: [ PASSED ] 2 tests. - 4/89 Test #4: GmxapiInternalsMpiTests ...................... Passed 3.37 sec + 4/89 Test #4: GmxapiInternalsMpiTests ...................... Passed 1.80 sec test 5 Start 5: NbLibListedForcesTests @@ -214220,8 +214459,8 @@ 5: [ RUN ] NBlibTest.EndToEndListedComparison 5: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect -5: [ OK ] NBlibTest.shiftForcesAreCorrect (21 ms) -5: [----------] 8 tests from NBlibTest (24 ms total) +5: [ OK ] NBlibTest.shiftForcesAreCorrect (23 ms) +5: [----------] 8 tests from NBlibTest (23 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -214248,7 +214487,7 @@ 5: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 5: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -5: [----------] 7 tests from ThreeCenter (3 ms total) +5: [----------] 7 tests from ThreeCenter (0 ms total) 5: 5: [----------] 5 tests from TwoCenter 5: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -214261,7 +214500,7 @@ 5: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 5: [ RUN ] TwoCenter.ListedForcesFeneBondTest 5: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) -5: [----------] 5 tests from TwoCenter (1 ms total) +5: [----------] 5 tests from TwoCenter (0 ms total) 5: 5: [----------] 5 tests from ListedExampleData 5: [ RUN ] ListedExampleData.ComputeHarmonicBondForces @@ -214274,12 +214513,12 @@ 5: [ OK ] ListedExampleData.CanReduceForces (0 ms) 5: [ RUN ] ListedExampleData.CanReduceEnergies 5: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -5: [----------] 5 tests from ListedExampleData (2 ms total) +5: [----------] 5 tests from ListedExampleData (0 ms total) 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading -5: [ OK ] LinearChainDataFixture.Multithreading (22 ms) -5: [----------] 1 test from LinearChainDataFixture (22 ms total) +5: [ OK ] LinearChainDataFixture.Multithreading (1 ms) +5: [----------] 1 test from LinearChainDataFixture (1 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion @@ -214359,9 +214598,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (60 ms total) +5: [==========] 44 tests from 22 test suites ran. (27 ms total) 5: [ PASSED ] 44 tests. - 5/89 Test #5: NbLibListedForcesTests ....................... Passed 1.23 sec + 5/89 Test #5: NbLibListedForcesTests ....................... Passed 0.52 sec test 6 Start 6: NbLibSamplesTestArgon @@ -214372,7 +214611,7 @@ 6: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 6: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 6/89 Test #6: NbLibSamplesTestArgon ........................ Passed 0.04 sec + 6/89 Test #6: NbLibSamplesTestArgon ........................ Passed 0.02 sec test 7 Start 7: NbLibSamplesTestMethaneWater @@ -214381,7 +214620,7 @@ 7: Test timeout computed to be: 1500 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 7: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 7/89 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.05 sec + 7/89 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.02 sec test 8 Start 8: NbLibUtilTests @@ -214406,7 +214645,7 @@ 8: [ RUN ] NBlibTest.generateVelocityCheckNumbers 8: Velocities were taken from a Maxwell distribution at 300 K 8: [ OK ] NBlibTest.generateVelocityCheckNumbers (0 ms) -8: [----------] 6 tests from NBlibTest (5 ms total) +8: [----------] 6 tests from NBlibTest (0 ms total) 8: 8: [----------] 10 tests from NblibTraitsUtils 8: [ RUN ] NblibTraitsUtils.FuseTwo @@ -214432,9 +214671,9 @@ 8: [----------] 10 tests from NblibTraitsUtils (0 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 16 tests from 2 test suites ran. (6 ms total) +8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/89 Test #8: NbLibUtilTests ............................... Passed 1.19 sec + 8/89 Test #8: NbLibUtilTests ............................... Passed 0.59 sec test 9 Start 9: NbLibSetupTests @@ -214528,7 +214767,7 @@ 9: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 9: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 9: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -9: [----------] 41 tests from NBlibTest (3 ms total) +9: [----------] 41 tests from NBlibTest (1 ms total) 9: 9: [----------] 15 tests from NbnxmSetupTest 9: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -214569,9 +214808,9 @@ 9: [----------] 1 test from VirialsTest (0 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 57 tests from 3 test suites ran. (3 ms total) +9: [==========] 57 tests from 3 test suites ran. (2 ms total) 9: [ PASSED ] 57 tests. - 9/89 Test #9: NbLibSetupTests .............................. Passed 1.22 sec + 9/89 Test #9: NbLibSetupTests .............................. Passed 0.63 sec test 10 Start 10: NbLibTprTests @@ -214614,7 +214853,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (40 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (28 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -214658,7 +214897,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.Spc2Reads (45 ms) +10: [ OK ] TprReaderTest.Spc2Reads (15 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -214692,7 +214931,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (26 ms) +10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (24 ms) 10: [ RUN ] TprReaderTest.FCfromTprDataWorks 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -214726,13 +214965,13 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.FCfromTprDataWorks (44 ms) -10: [----------] 4 tests from TprReaderTest (161 ms total) +10: [ OK ] TprReaderTest.FCfromTprDataWorks (15 ms) +10: [----------] 4 tests from TprReaderTest (84 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (500 ms total) +10: [==========] 4 tests from 1 test suite ran. (139 ms total) 10: [ PASSED ] 4 tests. -10/89 Test #10: NbLibTprTests ................................ Passed 1.51 sec +10/89 Test #10: NbLibTprTests ................................ Passed 0.67 sec test 11 Start 11: NbLibIntegrationTests @@ -214782,12 +215021,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (22 ms total) +11: [----------] 20 tests from NBlibTest (5 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (22 ms total) +11: [==========] 20 tests from 1 test suite ran. (5 ms total) 11: [ PASSED ] 20 tests. -11/89 Test #11: NbLibIntegrationTests ........................ Passed 1.26 sec +11/89 Test #11: NbLibIntegrationTests ........................ Passed 0.52 sec test 12 Start 12: NbLibIntegratorTests @@ -214799,12 +215038,12 @@ 12: [----------] 1 test from NBlibTest 12: [ RUN ] NBlibTest.IntegratorWorks 12: [ OK ] NBlibTest.IntegratorWorks (0 ms) -12: [----------] 1 test from NBlibTest (5 ms total) +12: [----------] 1 test from NBlibTest (0 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (6 ms total) +12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/89 Test #12: NbLibIntegratorTests ......................... Passed 1.00 sec +12/89 Test #12: NbLibIntegratorTests ......................... Passed 0.57 sec test 13 Start 13: TestUtilsUnitTests @@ -214834,7 +215073,7 @@ 13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -13: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) +13: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 13: 13: [----------] 34 tests from ReferenceDataTest 13: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -214850,7 +215089,7 @@ 13: [ RUN ] ReferenceDataTest.HandlesSequenceData 13: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData -13: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (20 ms) +13: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesIncorrectData 13: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType @@ -214882,7 +215121,7 @@ 13: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 13: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesEmptyStrings -13: [ OK ] ReferenceDataTest.HandlesEmptyStrings (12 ms) +13: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 13: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices @@ -214902,10 +215141,10 @@ 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (12 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -13: [----------] 34 tests from ReferenceDataTest (54 ms total) +13: [----------] 34 tests from ReferenceDataTest (6 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -214947,9 +215186,9 @@ 13: [----------] 4 tests from XvgTests (1 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 59 tests from 5 test suites ran. (60 ms total) +13: [==========] 59 tests from 5 test suites ran. (10 ms total) 13: [ PASSED ] 59 tests. -13/89 Test #13: TestUtilsUnitTests ........................... Passed 1.19 sec +13/89 Test #13: TestUtilsUnitTests ........................... Passed 0.52 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -214966,7 +215205,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. -14/89 Test #14: TestUtilsMpiUnitTests ........................ Passed 1.08 sec +14/89 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.50 sec test 15 Start 15: UtilityUnitTests @@ -215599,10 +215838,10 @@ 15: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 15: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 15: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays -15: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (12 ms) +15: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 15: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 15: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -15: [----------] 4 tests from KeyValueTreeSerializerTest (13 ms total) +15: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) 15: 15: [----------] 7 tests from TreeValueTransformTest 15: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -215619,7 +215858,7 @@ 15: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 15: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 15: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -15: [----------] 7 tests from TreeValueTransformTest (1 ms total) +15: [----------] 7 tests from TreeValueTransformTest (0 ms total) 15: 15: [----------] 1 test from TreeValueTransformErrorTest 15: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -215659,10 +215898,10 @@ 15: [ RUN ] LoggerTest.LogsToMultipleStreams 15: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 15: [ RUN ] LoggerTest.LogsToMultipleFiles -15: [ OK ] LoggerTest.LogsToMultipleFiles (2 ms) +15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -15: [----------] 7 tests from LoggerTest (3 ms total) +15: [----------] 7 tests from LoggerTest (1 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -215942,7 +216181,7 @@ 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 15: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 15: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -15: [----------] 11 tests from WithInputPaths/PathSearchTest (2 ms total) +15: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) 15: 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -215959,15 +216198,15 @@ 15: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 (0 ms) 15: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 15: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 (0 ms) -15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (1 ms total) +15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 400 tests from 62 test suites ran. (32 ms total) +15: [==========] 400 tests from 62 test suites ran. (9 ms total) 15: [ PASSED ] 400 tests. 15: 15: YOU HAVE 1 DISABLED TEST 15: -15/89 Test #15: UtilityUnitTests ............................. Passed 1.80 sec +15/89 Test #15: UtilityUnitTests ............................. Passed 0.57 sec test 16 Start 16: UtilityMpiUnitTests @@ -215978,15 +216217,15 @@ 16: [----------] Global test environment set-up. 16: [----------] 2 tests from PhysicalNodeCommunicatorTest 16: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (7 ms) +16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 16: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 16: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -16: [----------] 2 tests from PhysicalNodeCommunicatorTest (7 ms total) +16: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 2 tests from 1 test suite ran. (8 ms total) +16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/89 Test #16: UtilityMpiUnitTests .......................... Passed 0.99 sec +16/89 Test #16: UtilityMpiUnitTests .......................... Passed 0.57 sec test 17 Start 17: GmxlibTests @@ -216019,7 +216258,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (4 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 @@ -216077,7 +216316,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (20 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 @@ -216140,7 +216379,7 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (42 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (9 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -216158,9 +216397,9 @@ 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (43 ms total) +17: [==========] 78 tests from 2 test suites ran. (9 ms total) 17: [ PASSED ] 78 tests. -17/89 Test #17: GmxlibTests .................................. Passed 1.02 sec +17/89 Test #17: GmxlibTests .................................. Passed 0.58 sec test 18 Start 18: MdlibUnitTest @@ -216205,10 +216444,10 @@ 18: 18: [----------] 2 tests from PrEbinTest 18: [ RUN ] PrEbinTest.HandlesAverages -18: [ OK ] PrEbinTest.HandlesAverages (8 ms) +18: [ OK ] PrEbinTest.HandlesAverages (0 ms) 18: [ RUN ] PrEbinTest.HandlesEmptyAverages 18: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -18: [----------] 2 tests from PrEbinTest (8 ms total) +18: [----------] 2 tests from PrEbinTest (0 ms total) 18: 18: [----------] 3 tests from EnergyDriftTracker 18: [ RUN ] EnergyDriftTracker.emptyWorks @@ -216254,7 +216493,7 @@ 18: 18: [----------] 13 tests from UpdateGroupsTest 18: [ RUN ] UpdateGroupsTest.WithEthaneUA -18: [ OK ] UpdateGroupsTest.WithEthaneUA (0 ms) +18: [ OK ] UpdateGroupsTest.WithEthaneUA (2 ms) 18: [ RUN ] UpdateGroupsTest.WithMethane 18: [ OK ] UpdateGroupsTest.WithMethane (0 ms) 18: [ RUN ] UpdateGroupsTest.WithEthane @@ -216279,7 +216518,7 @@ 18: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 18: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 18: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) -18: [----------] 13 tests from UpdateGroupsTest (1 ms total) +18: [----------] 13 tests from UpdateGroupsTest (3 ms total) 18: 18: [----------] 1 test from UpdateGroupsCog 18: [ RUN ] UpdateGroupsCog.ComputesCogs @@ -216299,7 +216538,7 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (8 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 @@ -216319,29 +216558,29 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (23 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (10 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (22 ms) -18: [----------] 14 tests from WithParameters/ConstraintsTest (59 ms total) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (9 ms) +18: [----------] 14 tests from WithParameters/ConstraintsTest (24 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (6 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (4 ms) +18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (17 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (6 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) @@ -216350,14 +216589,14 @@ 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (61 ms total) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (25 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -216408,7 +216647,7 @@ 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 18: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) -18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (15 ms total) +18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) 18: 18: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 18: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 @@ -216502,9 +216741,9 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (29 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (5 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -216514,16 +216753,16 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (21 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (2 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (21 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (106 ms total) +18: [----------] 16 tests from WithParameters/LeapFrogTest (22 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -216806,7 +217045,7 @@ 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Cubic/ParrRahmTest (28 ms total) +18: [----------] 140 tests from Cubic/ParrRahmTest (10 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -217089,7 +217328,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (18 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (9 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -217343,7 +217582,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (2 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 @@ -217372,7 +217611,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (25 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (8 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -217442,7 +217681,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (8 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 @@ -217536,7 +217775,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (8 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 @@ -217626,7 +217865,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 (12 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 @@ -217655,7 +217894,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (40 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (10 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -217723,7 +217962,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 -18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (8 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 @@ -217837,7 +218076,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 -18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (4 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 @@ -217938,7 +218177,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (22 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (9 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -217962,7 +218201,7 @@ 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 -18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (8 ms) +18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 @@ -218026,7 +218265,7 @@ 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 -18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (8 ms) +18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 @@ -218221,7 +218460,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (35 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (8 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -218231,7 +218470,7 @@ 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (8 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 @@ -218241,21 +218480,21 @@ 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (4 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (9 ms) -18: [----------] 13 tests from WithParameters/SettleTest (29 ms total) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) +18: [----------] 13 tests from WithParameters/SettleTest (19 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 999 tests from 25 test suites ran. (457 ms total) +18: [==========] 999 tests from 25 test suites ran. (154 ms total) 18: [ PASSED ] 999 tests. -18/89 Test #18: MdlibUnitTest ................................ Passed 2.07 sec +18/89 Test #18: MdlibUnitTest ................................ Passed 0.85 sec test 19 Start 19: AwhTest @@ -218271,12 +218510,12 @@ 19: [ OK ] SerializationTest.CanSerializeBiasParams (0 ms) 19: [ RUN ] SerializationTest.CanSerializeAwhParams 19: [ OK ] SerializationTest.CanSerializeAwhParams (0 ms) -19: [----------] 3 tests from SerializationTest (1 ms total) +19: [----------] 3 tests from SerializationTest (0 ms total) 19: 19: [----------] 1 test from BiasTest 19: [ RUN ] BiasTest.DetectsCovering 19: [ OK ] BiasTest.DetectsCovering (1 ms) -19: [----------] 1 test from BiasTest (7 ms total) +19: [----------] 1 test from BiasTest (1 ms total) 19: 19: [----------] 1 test from biasGridTest 19: [ RUN ] biasGridTest.neighborhood @@ -218285,10 +218524,10 @@ 19: 19: [----------] 2 tests from BiasFepLambdaStateTest 19: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (19 ms) +19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) 19: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -19: [----------] 2 tests from BiasFepLambdaStateTest (19 ms total) +19: [----------] 2 tests from BiasFepLambdaStateTest (3 ms total) 19: 19: [----------] 8 tests from WithParameters/BiasTest 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -218298,7 +218537,7 @@ 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 -19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (12 ms) +19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 @@ -218307,14 +218546,14 @@ 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (17 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (4 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 -19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (11 ms) -19: [----------] 2 tests from WithParameters/BiasStateTest (11 ms total) +19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) +19: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 19: 19: [----------] 1 test from WithParameters/UserInputTest 19: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 @@ -218323,28 +218562,28 @@ 19: 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (39 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (7 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (43 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (6 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (35 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (6 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (31 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (151 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (6 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (28 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (9 ms) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (66 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (86 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (26 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (29 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (298 ms total) +19: [==========] 25 tests from 9 test suites ran. (69 ms total) 19: [ PASSED ] 25 tests. -19/89 Test #19: AwhTest ...................................... Passed 1.37 sec +19/89 Test #19: AwhTest ...................................... Passed 0.61 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -218358,7 +218597,7 @@ 20: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 20: [ RUN ] DensityFittingTest.SingleAtom 20: [ OK ] DensityFittingTest.SingleAtom (0 ms) -20: [----------] 2 tests from DensityFittingTest (1 ms total) +20: [----------] 2 tests from DensityFittingTest (0 ms total) 20: 20: [----------] 7 tests from DensityFittingAmplitudeLookupTest 20: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -218399,12 +218638,12 @@ 20: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 20: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 20: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -20: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) +20: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 18 tests from 4 test suites ran. (2 ms total) +20: [==========] 18 tests from 4 test suites ran. (1 ms total) 20: [ PASSED ] 18 tests. -20/89 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 1.08 sec +20/89 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.60 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -218420,7 +218659,7 @@ 21: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 21: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 21: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) -21: [----------] 3 tests from QMMMInputGeneratorTest (5 ms total) +21: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 21: 21: [----------] 7 tests from QMMMTopologyPreprocessorTest 21: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -218449,7 +218688,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -21: Setting the LD random seed to -580157601 +21: Setting the LD random seed to -397410 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -218460,7 +218699,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (17 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (5 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -218485,7 +218724,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -21: Setting the LD random seed to -570708227 +21: Setting the LD random seed to -335545426 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -218521,7 +218760,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -21: Setting the LD random seed to -541687987 +21: Setting the LD random seed to -10747908 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -218532,7 +218771,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (26 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -218557,7 +218796,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -21: Setting the LD random seed to 1845333887 +21: Setting the LD random seed to -439364114 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -218577,7 +218816,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (33 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (12 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -218613,7 +218852,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -21: Setting the LD random seed to 1070563196 +21: Setting the LD random seed to -825245698 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -218635,7 +218874,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (21 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (14 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -218659,7 +218898,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -21: Setting the LD random seed to -1510244357 +21: Setting the LD random seed to -34923546 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -218671,8 +218910,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (7 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (113 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (46 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -218693,7 +218932,7 @@ 21: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 21: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 21: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -21: [----------] 9 tests from QMMMOptionsTest (15 ms total) +21: [----------] 9 tests from QMMMOptionsTest (1 ms total) 21: 21: [----------] 1 test from QMMMForceProviderTest 21: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -218706,9 +218945,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (134 ms total) +21: [==========] 21 tests from 5 test suites ran. (48 ms total) 21: [ PASSED ] 21 tests. -21/89 Test #21: QMMMAppliedForcesUnitTest .................... Passed 1.42 sec +21/89 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.56 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -218742,7 +218981,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -22: Setting the LD random seed to -1091076101 +22: Setting the LD random seed to -279446773 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -218753,7 +218992,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (17 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (5 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -218778,7 +219017,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -22: Setting the LD random seed to -100730889 +22: Setting the LD random seed to -148907013 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -218789,7 +219028,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (21 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (5 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -218814,7 +219053,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -22: Setting the LD random seed to 2144334847 +22: Setting the LD random seed to -1124205765 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -218825,7 +219064,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (16 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (5 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -218850,7 +219089,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -22: Setting the LD random seed to -1093485191 +22: Setting the LD random seed to -1096814641 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -218861,8 +219100,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (14 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (77 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (21 ms total) 22: 22: [----------] 1 test from ColvarsTest 22: [ RUN ] ColvarsTest.ForceProviderLackingInputThrows @@ -218902,7 +219141,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -22: Setting the LD random seed to -1082695691 +22: Setting the LD random seed to 1592786886 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -218913,12 +219152,12 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (20 ms) -22: [----------] 5 tests from ColvarsOptionsTest (32 ms total) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) +22: [----------] 5 tests from ColvarsOptionsTest (5 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot -22: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (0 ms) +22: [ OK ] ColvarsForceProviderTest.CanConstructOrNot (1 ms) 22: [ RUN ] ColvarsForceProviderTest.SimpleInputs 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.mdp]: @@ -218943,7 +219182,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -22: Setting the LD random seed to -336463881 +22: Setting the LD random seed to -999328385 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -218954,7 +219193,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (13 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (5 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -218979,7 +219218,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -22: Setting the LD random seed to -1343881217 +22: Setting the LD random seed to -1350575429 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -218990,7 +219229,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (16 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -219015,7 +219254,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -22: Setting the LD random seed to -11699201 +22: Setting the LD random seed to -1074284618 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -219026,7 +219265,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (93 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (80 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -219051,7 +219290,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -22: Setting the LD random seed to -114300593 +22: Setting the LD random seed to -1074805257 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -219071,13 +219310,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (103 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (228 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (67 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (160 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 15 tests from 4 test suites ran. (339 ms total) +22: [==========] 15 tests from 4 test suites ran. (187 ms total) 22: [ PASSED ] 15 tests. -22/89 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 1.39 sec +22/89 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.76 sec test 23 Start 23: AppliedForcesUnitTest @@ -219096,9 +219335,9 @@ 23: [----------] 3 tests from ElectricFieldTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 3 tests from 1 test suite ran. (6 ms total) +23: [==========] 3 tests from 1 test suite ran. (0 ms total) 23: [ PASSED ] 3 tests. -23/89 Test #23: AppliedForcesUnitTest ........................ Passed 0.83 sec +23/89 Test #23: AppliedForcesUnitTest ........................ Passed 0.53 sec test 24 Start 24: ListedForcesTest @@ -219156,7 +219395,7 @@ 24: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/23 24: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -24: [----------] 24 tests from Bond/ListedForcesTest (14 ms total) +24: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) 24: 24: [----------] 33 tests from Angle/ListedForcesTest 24: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -219164,7 +219403,7 @@ 24: [ RUN ] Angle/ListedForcesTest.Ifunc/1 24: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/2 -24: [ OK ] Angle/ListedForcesTest.Ifunc/2 (8 ms) +24: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/3 24: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/4 @@ -219194,7 +219433,7 @@ 24: [ RUN ] Angle/ListedForcesTest.Ifunc/16 24: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/17 -24: [ OK ] Angle/ListedForcesTest.Ifunc/17 (8 ms) +24: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/18 24: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/19 @@ -219225,7 +219464,7 @@ 24: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/32 24: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -24: [----------] 33 tests from Angle/ListedForcesTest (30 ms total) +24: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) 24: 24: [----------] 18 tests from Dihedral/ListedForcesTest 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -219245,7 +219484,7 @@ 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 -24: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (8 ms) +24: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 @@ -219264,7 +219503,7 @@ 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -24: [----------] 18 tests from Dihedral/ListedForcesTest (19 ms total) +24: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 24: 24: [----------] 12 tests from Polarize/ListedForcesTest 24: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -219297,7 +219536,7 @@ 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 24: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 -24: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (8 ms) +24: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 24: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 @@ -219329,8 +219568,8 @@ 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 24: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 -24: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (1 ms) -24: [----------] 18 tests from Restraints/ListedForcesTest (13 ms total) +24: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) +24: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 24: 24: [----------] 3 tests from BondZeroLength/ListedForcesTest 24: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -219339,7 +219578,7 @@ 24: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) 24: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 24: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) -24: [----------] 3 tests from BondZeroLength/ListedForcesTest (7 ms total) +24: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) 24: 24: [----------] 3 tests from AngleZero/ListedForcesTest 24: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 @@ -219387,7 +219626,7 @@ 24: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 24: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 (0 ms) 24: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 -24: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (8 ms) +24: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (0 ms) 24: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 24: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (0 ms) 24: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 @@ -219396,12 +219635,12 @@ 24: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 24: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 24: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (9 ms total) +24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 132 tests from 9 test suites ran. (99 ms total) +24: [==========] 132 tests from 9 test suites ran. (21 ms total) 24: [ PASSED ] 132 tests. -24/89 Test #24: ListedForcesTest ............................. Passed 1.02 sec +24/89 Test #24: ListedForcesTest ............................. Passed 0.59 sec test 25 Start 25: NbnxmTests @@ -219455,13 +219694,13 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (5 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (6 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (22 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (8 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (22 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (8 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (19 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (9 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -219491,25 +219730,25 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (14 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (15 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (9 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (16 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (8 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (16 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (10 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (14 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (8 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (15 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (9 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (15 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (8 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (20 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (10 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB @@ -219517,60 +219756,60 @@ 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (3 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (11 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (3 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (10 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (3 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (3 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (3 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (11 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (8 ms) -25: [----------] 60 tests from NbnxmKernelTest (510 ms total) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +25: [----------] 60 tests from NbnxmKernelTest (204 ms total) 25: 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 25: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -219580,9 +219819,9 @@ 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 80 tests from 3 test suites ran. (512 ms total) +25: [==========] 80 tests from 3 test suites ran. (205 ms total) 25: [ PASSED ] 80 tests. -25/89 Test #25: NbnxmTests ................................... Passed 1.54 sec +25/89 Test #25: NbnxmTests ................................... Passed 0.89 sec test 26 Start 26: CommandLineUnitTests @@ -219597,8 +219836,8 @@ 26: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 26: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 26: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -26: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) -26: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) +26: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) +26: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 26: 26: [----------] 7 tests from CommandLineHelpWriterTest 26: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -219658,8 +219897,8 @@ 26: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 26: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 26: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions -26: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -26: [----------] 13 tests from CommandLineParserTest (0 ms total) +26: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (1 ms) +26: [----------] 13 tests from CommandLineParserTest (2 ms total) 26: 26: [----------] 6 tests from CommandLineProgramContextTest 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -219671,10 +219910,10 @@ 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink -26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) +26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (1 ms) 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -26: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) +26: [----------] 6 tests from CommandLineProgramContextTest (1 ms total) 26: 26: [----------] 3 tests from OutputNamesTest 26: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -219721,22 +219960,22 @@ 26: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 26: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 26: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles -26: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) +26: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (2 ms) 26: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 26: Value is /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 26: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 26: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 26: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (10 ms) +26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (52 ms) 26: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 26: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -26: [----------] 22 tests from ParseCommonArgsTest (21 ms total) +26: [----------] 22 tests from ParseCommonArgsTest (57 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 60 tests from 7 test suites ran. (30 ms total) +26: [==========] 60 tests from 7 test suites ran. (64 ms total) 26: [ PASSED ] 60 tests. -26/89 Test #26: CommandLineUnitTests ......................... Passed 0.88 sec +26/89 Test #26: CommandLineUnitTests ......................... Passed 0.62 sec test 27 Start 27: DomDecTests @@ -219772,7 +220011,7 @@ 27: [----------] Global test environment tear-down 27: [==========] 9 tests from 2 test suites ran. (0 ms total) 27: [ PASSED ] 9 tests. -27/89 Test #27: DomDecTests .................................. Passed 0.84 sec +27/89 Test #27: DomDecTests .................................. Passed 0.62 sec test 28 Start 28: DomDecMpiTests @@ -219783,19 +220022,19 @@ 28: [----------] Global test environment set-up. 28: [----------] 4 tests from HaloExchangeTest 28: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -28: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (47 ms) +28: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 28: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -28: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (31 ms) +28: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 28: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 28: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 28: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -28: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (23 ms) -28: [----------] 4 tests from HaloExchangeTest (255 ms total) +28: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +28: [----------] 4 tests from HaloExchangeTest (0 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 4 tests from 1 test suite ran. (255 ms total) +28: [==========] 4 tests from 1 test suite ran. (0 ms total) 28: [ PASSED ] 4 tests. -28/89 Test #28: DomDecMpiTests ............................... Passed 1.30 sec +28/89 Test #28: DomDecMpiTests ............................... Passed 0.84 sec test 29 Start 29: EwaldUnitTests @@ -219821,7 +220060,7 @@ 29: 29: [----------] 108 tests from Pme_SplineAndSpreadTest 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -219833,13 +220072,13 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (10 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -219855,7 +220094,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -219869,13 +220108,13 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (4 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread @@ -219887,47 +220126,47 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (6 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (11 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (4 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (11 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (13 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (11 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -219941,7 +220180,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread @@ -219959,11 +220198,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -219977,11 +220216,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread @@ -219995,11 +220234,11 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -220009,17 +220248,17 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread @@ -220029,14 +220268,14 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (11 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (7 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (7 ms) -29: [----------] 108 tests from Pme_SplineAndSpreadTest (524 ms total) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +29: [----------] 108 tests from Pme_SplineAndSpreadTest (127 ms total) 29: 29: [----------] 64 tests from Pme_SolveTest 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -220052,7 +220291,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -220100,7 +220339,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (4 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -220198,7 +220437,7 @@ 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -220244,7 +220483,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -220295,7 +220534,7 @@ 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -29: [----------] 64 tests from Pme_SolveTest (77 ms total) +29: [----------] 64 tests from Pme_SolveTest (17 ms total) 29: 29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -220345,7 +220584,7 @@ 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy -29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (8 ms) +29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -220409,7 +220648,7 @@ 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy -29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (8 ms) +29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -220426,7 +220665,7 @@ 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (23 ms total) +29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (5 ms total) 29: 29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -220460,7 +220699,7 @@ 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (4 ms) +29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -220557,7 +220796,7 @@ 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (34 ms total) +29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (9 ms total) 29: 29: [----------] 64 tests from PmeDiffEps_SolveTest 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -220575,7 +220814,7 @@ 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (4 ms) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -220655,7 +220894,7 @@ 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (4 ms) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -220815,8 +221054,8 @@ 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) -29: [----------] 64 tests from PmeDiffEps_SolveTest (70 ms total) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +29: [----------] 64 tests from PmeDiffEps_SolveTest (15 ms total) 29: 29: [----------] 72 tests from Pme_GatherTest 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -220844,7 +221083,7 @@ 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom -29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (4 ms) +29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms @@ -220914,7 +221153,7 @@ 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (4 ms) +29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms @@ -220963,7 +221202,7 @@ 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -29: [----------] 72 tests from Pme_GatherTest (87 ms total) +29: [----------] 72 tests from Pme_GatherTest (20 ms total) 29: 29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -220973,16 +221212,16 @@ 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) +29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) 29: 29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (6 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 @@ -220990,7 +221229,7 @@ 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 @@ -221000,17 +221239,17 @@ 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (5 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (4 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 @@ -221020,17 +221259,17 @@ 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (2 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (108 ms total) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms) +29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (43 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 407 tests from 9 test suites ran. (928 ms total) +29: [==========] 407 tests from 9 test suites ran. (242 ms total) 29: [ PASSED ] 311 tests. 29: [ SKIPPED ] 96 tests, listed below: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -221129,7 +221368,7 @@ 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -29/89 Test #29: EwaldUnitTests ............................... Passed 2.02 sec +29/89 Test #29: EwaldUnitTests ............................... Passed 0.88 sec test 30 Start 30: FFTUnitTests @@ -221140,15 +221379,15 @@ 30: [----------] Global test environment set-up. 30: [----------] 2 tests from ManyFFTTest 30: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -30: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (13 ms) +30: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) 30: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -30: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (68 ms) -30: [----------] 2 tests from ManyFFTTest (82 ms total) +30: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (23 ms) +30: [----------] 2 tests from ManyFFTTest (30 ms total) 30: 30: [----------] 1 test from FFTTest 30: [ RUN ] FFTTest.Real2DLength18_15Test -30: [ OK ] FFTTest.Real2DLength18_15Test (15 ms) -30: [----------] 1 test from FFTTest (15 ms total) +30: [ OK ] FFTTest.Real2DLength18_15Test (5 ms) +30: [----------] 1 test from FFTTest (5 ms total) 30: 30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -221158,32 +221397,32 @@ 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (12 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (3 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (6 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (1 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (26 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (12 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (41 ms) -30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (117 ms total) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (18 ms) +30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (41 ms total) 30: 30: [----------] 2 tests from Works/ParameterizedFFTTest3D 30: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 30: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) -30: [----------] 2 tests from Works/ParameterizedFFTTest3D (3 ms total) +30: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 15 tests from 4 test suites ran. (218 ms total) +30: [==========] 15 tests from 4 test suites ran. (80 ms total) 30: [ PASSED ] 15 tests. -30/89 Test #30: FFTUnitTests ................................. Passed 1.08 sec +30/89 Test #30: FFTUnitTests ................................. Passed 0.65 sec test 31 Start 31: GpuUtilsUnitTests @@ -221389,7 +221628,7 @@ 31: [----------] Global test environment tear-down 31: [==========] 64 tests from 22 test suites ran. (1 ms total) 31: [ PASSED ] 64 tests. -31/89 Test #31: GpuUtilsUnitTests ............................ Passed 0.94 sec +31/89 Test #31: GpuUtilsUnitTests ............................ Passed 0.58 sec test 32 Start 32: HardwareUnitTests @@ -221400,19 +221639,19 @@ 32: [----------] Global test environment set-up. 32: [----------] 1 test from CpuInfoTest 32: [ RUN ] CpuInfoTest.SupportLevel -32: [ OK ] CpuInfoTest.SupportLevel (41 ms) -32: [----------] 1 test from CpuInfoTest (41 ms total) +32: [ OK ] CpuInfoTest.SupportLevel (23 ms) +32: [----------] 1 test from CpuInfoTest (23 ms total) 32: 32: [----------] 4 tests from HardwareTopologyTest 32: [ RUN ] HardwareTopologyTest.Execute -32: [ OK ] HardwareTopologyTest.Execute (79 ms) +32: [ OK ] HardwareTopologyTest.Execute (46 ms) 32: [ RUN ] HardwareTopologyTest.HwlocExecute -32: [ OK ] HardwareTopologyTest.HwlocExecute (78 ms) +32: [ OK ] HardwareTopologyTest.HwlocExecute (39 ms) 32: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -32: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (77 ms) +32: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (49 ms) 32: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -32: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (75 ms) -32: [----------] 4 tests from HardwareTopologyTest (315 ms total) +32: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (38 ms) +32: [----------] 4 tests from HardwareTopologyTest (174 ms total) 32: 32: [----------] 1 test from DevicesManagerTest 32: [ RUN ] DevicesManagerTest.Serialization @@ -221430,7 +221669,7 @@ 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (7 ms total) +32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 32: 32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 @@ -221443,34 +221682,34 @@ 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (17 ms total) +32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 32: 32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 32: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 32: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) -32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (14 ms total) +32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 32: 32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 32: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 32: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (2 ms total) +32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 32: 32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 32: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -32: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (6 ms) -32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (6 ms total) +32: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 32: 32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 32: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -32: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (12 ms) -32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (12 ms total) +32: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (3 ms) +32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (3 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 9 test suites ran. (418 ms total) +32: [==========] 21 tests from 9 test suites ran. (214 ms total) 32: [ PASSED ] 21 tests. -32/89 Test #32: HardwareUnitTests ............................ Passed 1.30 sec +32/89 Test #32: HardwareUnitTests ............................ Passed 0.74 sec test 33 Start 33: MathUnitTests @@ -221540,7 +221779,7 @@ 33: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 33: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector 33: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZeroSingleVector (0 ms) -33: [----------] 11 tests from TranslateAndScaleTest (0 ms total) +33: [----------] 11 tests from TranslateAndScaleTest (1 ms total) 33: 33: [----------] 3 tests from AffineTransformationTest 33: [ RUN ] AffineTransformationTest.identityTransformYieldsSameVectors @@ -221569,9 +221808,9 @@ 33: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 33: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -33: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (59 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (29 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -33: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (67 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (29 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 33: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -221580,7 +221819,7 @@ 33: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 33: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -33: [----------] 14 tests from DensitySimilarityTest (134 ms total) +33: [----------] 14 tests from DensitySimilarityTest (61 ms total) 33: 33: [----------] 6 tests from StructureSimilarityTest 33: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -221659,7 +221898,7 @@ 33: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 33: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 33: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -33: [----------] 21 tests from FunctionTest (2 ms total) +33: [----------] 21 tests from FunctionTest (1 ms total) 33: 33: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 33: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -221848,7 +222087,7 @@ 33: [ RUN ] NelderMeadSimplexTest.SecondWorstValue 33: [ OK ] NelderMeadSimplexTest.SecondWorstValue (0 ms) 33: [ RUN ] NelderMeadSimplexTest.ReflectionPoint -33: [ OK ] NelderMeadSimplexTest.ReflectionPoint (8 ms) +33: [ OK ] NelderMeadSimplexTest.ReflectionPoint (0 ms) 33: [ RUN ] NelderMeadSimplexTest.EvaluateExpansionPoint 33: [ OK ] NelderMeadSimplexTest.EvaluateExpansionPoint (0 ms) 33: [ RUN ] NelderMeadSimplexTest.EvaluateContractionPoint @@ -221859,7 +222098,7 @@ 33: [ OK ] NelderMeadSimplexTest.ShrinkSimplexPointsExceptBest (0 ms) 33: [ RUN ] NelderMeadSimplexTest.OrientedLength 33: [ OK ] NelderMeadSimplexTest.OrientedLength (0 ms) -33: [----------] 9 tests from NelderMeadSimplexTest (9 ms total) +33: [----------] 9 tests from NelderMeadSimplexTest (0 ms total) 33: 33: [----------] 2 tests from NelderMead 33: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly @@ -221891,7 +222130,7 @@ 33: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 33: [ RUN ] PaddedVectorTest/0.CanSwap 33: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) -33: [----------] 11 tests from PaddedVectorTest/0 (1 ms total) +33: [----------] 11 tests from PaddedVectorTest/0 (0 ms total) 33: 33: [----------] 11 tests from PaddedVectorTest/1, where TypeParam = std::allocator 33: [ RUN ] PaddedVectorTest/1.DefaultConstructorWorks @@ -221916,7 +222155,7 @@ 33: [ OK ] PaddedVectorTest/1.CanMoveAssign (0 ms) 33: [ RUN ] PaddedVectorTest/1.CanSwap 33: [ OK ] PaddedVectorTest/1.CanSwap (0 ms) -33: [----------] 11 tests from PaddedVectorTest/1 (1 ms total) +33: [----------] 11 tests from PaddedVectorTest/1 (0 ms total) 33: 33: [----------] 11 tests from PaddedVectorTest/2, where TypeParam = std::allocator 33: [ RUN ] PaddedVectorTest/2.DefaultConstructorWorks @@ -221941,7 +222180,7 @@ 33: [ OK ] PaddedVectorTest/2.CanMoveAssign (0 ms) 33: [ RUN ] PaddedVectorTest/2.CanSwap 33: [ OK ] PaddedVectorTest/2.CanSwap (0 ms) -33: [----------] 11 tests from PaddedVectorTest/2 (6 ms total) +33: [----------] 11 tests from PaddedVectorTest/2 (0 ms total) 33: 33: [----------] 11 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 33: [ RUN ] PaddedVectorTest/3.DefaultConstructorWorks @@ -222202,9 +222441,9 @@ 33: [----------] 40 tests from RVecTest (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 304 tests from 38 test suites ran. (160 ms total) +33: [==========] 304 tests from 38 test suites ran. (67 ms total) 33: [ PASSED ] 304 tests. -33/89 Test #33: MathUnitTests ................................ Passed 1.07 sec +33/89 Test #33: MathUnitTests ................................ Passed 0.59 sec test 34 Start 34: MdrunUtilityUnitTests @@ -222248,25 +222487,25 @@ 34: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 34: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 34: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced -34: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (4 ms) +34: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (0 ms) 34: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 34: NOTE: Affinity setting failed. 34: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 34: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (7 ms) +34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 34: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (7 ms) +34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 34: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -34: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (6 ms) +34: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 34: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 34: NOTE: Affinity setting for 1/2 threads failed. -34: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (9 ms) -34: [----------] 17 tests from ThreadAffinityTest (38 ms total) +34: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) +34: [----------] 17 tests from ThreadAffinityTest (3 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 21 tests from 2 test suites ran. (38 ms total) +34: [==========] 21 tests from 2 test suites ran. (3 ms total) 34: [ PASSED ] 21 tests. -34/89 Test #34: MdrunUtilityUnitTests ........................ Passed 0.85 sec +34/89 Test #34: MdrunUtilityUnitTests ........................ Passed 0.55 sec test 35 Start 35: MdrunUtilityMpiUnitTests @@ -222277,40 +222516,40 @@ 35: [----------] Global test environment set-up. 35: [----------] 6 tests from ThreadAffinityMultiRankTest 35: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -35: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (67 ms) +35: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (26 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -35: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (71 ms) +35: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -35: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (80 ms) +35: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -35: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (67 ms) +35: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (84 ms) +35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (48 ms) -35: [----------] 6 tests from ThreadAffinityMultiRankTest (543 ms total) +35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) +35: [----------] 6 tests from ThreadAffinityMultiRankTest (27 ms total) 35: 35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (56 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain 35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (7 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly 35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly 35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (73 ms total) +35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (4 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 13 tests from 2 test suites ran. (617 ms total) +35: [==========] 13 tests from 2 test suites ran. (32 ms total) 35: [ PASSED ] 13 tests. -35/89 Test #35: MdrunUtilityMpiUnitTests ..................... Passed 1.52 sec +35/89 Test #35: MdrunUtilityMpiUnitTests ..................... Passed 0.55 sec test 36 Start 36: MDSpanTests @@ -222407,7 +222646,7 @@ 36: [----------] Global test environment tear-down 36: [==========] 32 tests from 7 test suites ran. (0 ms total) 36: [ PASSED ] 32 tests. -36/89 Test #36: MDSpanTests .................................. Passed 0.83 sec +36/89 Test #36: MDSpanTests .................................. Passed 0.51 sec test 37 Start 37: MdtypesUnitTest @@ -222436,14 +222675,14 @@ 37: [ OK ] ObservablesReducerTest.CanBuildAndUseWithNoSubscribers (0 ms) 37: [ RUN ] ObservablesReducerTest.CanBuildAndUseWithOneSubscriber 37: [ OK ] ObservablesReducerTest.CanBuildAndUseWithOneSubscriber (0 ms) -37: [----------] 4 tests from ObservablesReducerTest (4 ms total) +37: [----------] 4 tests from ObservablesReducerTest (0 ms total) 37: 37: [----------] 2 tests from CheckpointDataTest 37: [ RUN ] CheckpointDataTest.SingleDataTest -37: [ OK ] CheckpointDataTest.SingleDataTest (571 ms) +37: [ OK ] CheckpointDataTest.SingleDataTest (1322 ms) 37: [ RUN ] CheckpointDataTest.MultiDataTest -37: [ OK ] CheckpointDataTest.MultiDataTest (7194 ms) -37: [----------] 2 tests from CheckpointDataTest (7766 ms total) +37: [ OK ] CheckpointDataTest.MultiDataTest (5965 ms) +37: [----------] 2 tests from CheckpointDataTest (7288 ms total) 37: 37: [----------] 7 tests from ForceBuffers 37: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -222596,7 +222835,7 @@ 37: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 37: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 37: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) +37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total) 37: 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 37: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -222632,9 +222871,9 @@ 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 97 tests from 7 test suites ran. (7774 ms total) +37: [==========] 97 tests from 7 test suites ran. (7291 ms total) 37: [ PASSED ] 97 tests. -37/89 Test #37: MdtypesUnitTest .............................. Passed 8.66 sec +37/89 Test #37: MdtypesUnitTest .............................. Passed 7.82 sec test 38 Start 38: OnlineHelpUnitTests @@ -222697,12 +222936,12 @@ 38: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 38: [ RUN ] HelpWriterContextTest.FormatsTitles 38: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -38: [----------] 11 tests from HelpWriterContextTest (1 ms total) +38: [----------] 11 tests from HelpWriterContextTest (0 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 22 tests from 4 test suites ran. (3 ms total) +38: [==========] 22 tests from 4 test suites ran. (2 ms total) 38: [ PASSED ] 22 tests. -38/89 Test #38: OnlineHelpUnitTests .......................... Passed 0.90 sec +38/89 Test #38: OnlineHelpUnitTests .......................... Passed 0.54 sec test 39 Start 39: OptionsUnitTests @@ -222985,12 +223224,12 @@ 39: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 39: [ RUN ] TreeValueSupportTest.SupportsEnumOption 39: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -39: [----------] 7 tests from TreeValueSupportTest (1 ms total) +39: [----------] 7 tests from TreeValueSupportTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 111 tests from 18 test suites ran. (5 ms total) +39: [==========] 111 tests from 18 test suites ran. (3 ms total) 39: [ PASSED ] 111 tests. -39/89 Test #39: OptionsUnitTests ............................. Passed 0.92 sec +39/89 Test #39: OptionsUnitTests ............................. Passed 0.57 sec test 40 Start 40: PbcutilUnitTest @@ -223067,7 +223306,7 @@ 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 -40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (16 ms) +40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 @@ -223086,12 +223325,12 @@ 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (22 ms total) +40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 37 tests from 5 test suites ran. (24 ms total) +40: [==========] 37 tests from 5 test suites ran. (5 ms total) 40: [ PASSED ] 37 tests. -40/89 Test #40: PbcutilUnitTest .............................. Passed 0.91 sec +40/89 Test #40: PbcutilUnitTest .............................. Passed 0.53 sec test 41 Start 41: RandomUnitTests @@ -223219,9 +223458,9 @@ 41: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 44 tests from 10 test suites ran. (3 ms total) +41: [==========] 44 tests from 10 test suites ran. (2 ms total) 41: [ PASSED ] 44 tests. -41/89 Test #41: RandomUnitTests .............................. Passed 0.79 sec +41/89 Test #41: RandomUnitTests .............................. Passed 0.55 sec test 42 Start 42: RestraintTests @@ -223238,7 +223477,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 1 test from 1 test suite ran. (0 ms total) 42: [ PASSED ] 1 test. -42/89 Test #42: RestraintTests ............................... Passed 0.84 sec +42/89 Test #42: RestraintTests ............................... Passed 0.54 sec test 43 Start 43: TableUnitTests @@ -223253,7 +223492,7 @@ 43: [ RUN ] SplineTableTest/0.Sinc 43: [ OK ] SplineTableTest/0.Sinc (0 ms) 43: [ RUN ] SplineTableTest/0.LJ12 -43: [ OK ] SplineTableTest/0.LJ12 (34 ms) +43: [ OK ] SplineTableTest/0.LJ12 (13 ms) 43: [ RUN ] SplineTableTest/0.PmeCorrection 43: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 43: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -223261,42 +223500,42 @@ 43: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 43: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 43: [ RUN ] SplineTableTest/0.TwoFunctions -43: [ OK ] SplineTableTest/0.TwoFunctions (59 ms) +43: [ OK ] SplineTableTest/0.TwoFunctions (24 ms) 43: [ RUN ] SplineTableTest/0.ThreeFunctions -43: [ OK ] SplineTableTest/0.ThreeFunctions (60 ms) +43: [ OK ] SplineTableTest/0.ThreeFunctions (27 ms) 43: [ RUN ] SplineTableTest/0.Simd -43: [ OK ] SplineTableTest/0.Simd (12 ms) +43: [ OK ] SplineTableTest/0.Simd (5 ms) 43: [ RUN ] SplineTableTest/0.SimdTwoFunctions -43: [ OK ] SplineTableTest/0.SimdTwoFunctions (57 ms) -43: [----------] 10 tests from SplineTableTest/0 (227 ms total) +43: [ OK ] SplineTableTest/0.SimdTwoFunctions (22 ms) +43: [----------] 10 tests from SplineTableTest/0 (98 ms total) 43: 43: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 43: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -43: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) +43: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 43: [ RUN ] SplineTableTest/1.Sinc 43: [ OK ] SplineTableTest/1.Sinc (0 ms) 43: [ RUN ] SplineTableTest/1.LJ12 -43: [ OK ] SplineTableTest/1.LJ12 (9 ms) +43: [ OK ] SplineTableTest/1.LJ12 (1 ms) 43: [ RUN ] SplineTableTest/1.PmeCorrection -43: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) +43: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 43: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 43: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 43: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 43: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 43: [ RUN ] SplineTableTest/1.TwoFunctions -43: [ OK ] SplineTableTest/1.TwoFunctions (10 ms) +43: [ OK ] SplineTableTest/1.TwoFunctions (3 ms) 43: [ RUN ] SplineTableTest/1.ThreeFunctions -43: [ OK ] SplineTableTest/1.ThreeFunctions (2 ms) +43: [ OK ] SplineTableTest/1.ThreeFunctions (3 ms) 43: [ RUN ] SplineTableTest/1.Simd -43: [ OK ] SplineTableTest/1.Simd (0 ms) +43: [ OK ] SplineTableTest/1.Simd (1 ms) 43: [ RUN ] SplineTableTest/1.SimdTwoFunctions -43: [ OK ] SplineTableTest/1.SimdTwoFunctions (10 ms) -43: [----------] 10 tests from SplineTableTest/1 (42 ms total) +43: [ OK ] SplineTableTest/1.SimdTwoFunctions (3 ms) +43: [----------] 10 tests from SplineTableTest/1 (17 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 20 tests from 2 test suites ran. (270 ms total) +43: [==========] 20 tests from 2 test suites ran. (115 ms total) 43: [ PASSED ] 20 tests. -43/89 Test #43: TableUnitTests ............................... Passed 1.05 sec +43/89 Test #43: TableUnitTests ............................... Passed 0.64 sec test 44 Start 44: TaskAssignmentUnitTests @@ -223320,7 +223559,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 3 tests from 2 test suites ran. (0 ms total) 44: [ PASSED ] 3 tests. -44/89 Test #44: TaskAssignmentUnitTests ...................... Passed 0.94 sec +44/89 Test #44: TaskAssignmentUnitTests ...................... Passed 0.55 sec test 45 Start 45: GmxTimingTests @@ -223347,7 +223586,7 @@ 45: [----------] Global test environment tear-down 45: [==========] 6 tests from 1 test suite ran. (1 ms total) 45: [ PASSED ] 6 tests. -45/89 Test #45: GmxTimingTests ............................... Passed 0.87 sec +45/89 Test #45: GmxTimingTests ............................... Passed 0.52 sec test 46 Start 46: TopologyTest @@ -223401,7 +223640,7 @@ 46: be removed in a future GROMACS version. Please, consider 46: using another file format for your input. 46: -46: [ OK ] IndexTest.AnalyseWorksDefaultGroups (12 ms) +46: [ OK ] IndexTest.AnalyseWorksDefaultGroups (3 ms) 46: [ RUN ] IndexTest.WriteIndexWorks 46: 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -223413,7 +223652,7 @@ 46: be removed in a future GROMACS version. Please, consider 46: using another file format for your input. 46: -46: [ OK ] IndexTest.WriteIndexWorks (3 ms) +46: [ OK ] IndexTest.WriteIndexWorks (2 ms) 46: [ RUN ] IndexTest.WriteAndReadIndexWorks 46: 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -223426,7 +223665,7 @@ 46: using another file format for your input. 46: 46: [ OK ] IndexTest.WriteAndReadIndexWorks (3 ms) -46: [----------] 3 tests from IndexTest (29 ms total) +46: [----------] 3 tests from IndexTest (11 ms total) 46: 46: [----------] 4 tests from MtopTest 46: [ RUN ] MtopTest.RangeBasedLoop @@ -223437,7 +223676,7 @@ 46: [ OK ] MtopTest.CanFindResidueStartAndEndAtoms (0 ms) 46: [ RUN ] MtopTest.CanSortPerturbedInteractionsCorrectly 46: [ OK ] MtopTest.CanSortPerturbedInteractionsCorrectly (0 ms) -46: [----------] 4 tests from MtopTest (1 ms total) +46: [----------] 4 tests from MtopTest (0 ms total) 46: 46: [----------] 2 tests from IListRangeTest 46: [ RUN ] IListRangeTest.RangeBasedLoopWorks @@ -223450,7 +223689,7 @@ 46: [ RUN ] StringTableTest.AddSingleEntry 46: [ OK ] StringTableTest.AddSingleEntry (0 ms) 46: [ RUN ] StringTableTest.CanAccessWithAt -46: [ OK ] StringTableTest.CanAccessWithAt (0 ms) +46: [ OK ] StringTableTest.CanAccessWithAt (1 ms) 46: [ RUN ] StringTableTest.CanAccessWithBracket 46: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 46: [ RUN ] StringTableTest.ThrowsOutOfRange @@ -223473,7 +223712,7 @@ 46: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 46: [ RUN ] StringTableTest.CanCopyToLegacyTable 46: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -46: [----------] 13 tests from StringTableTest (6 ms total) +46: [----------] 13 tests from StringTableTest (2 ms total) 46: 46: [----------] 6 tests from LegacySymtabTest 46: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -223488,7 +223727,7 @@ 46: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms) 46: [ RUN ] LegacySymtabTest.NoDuplicatesInLargeTable 46: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms) -46: [----------] 6 tests from LegacySymtabTest (2 ms total) +46: [----------] 6 tests from LegacySymtabTest (0 ms total) 46: 46: [----------] 5 tests from TopSortTest 46: [ RUN ] TopSortTest.WorksOnEmptyIdef @@ -223501,7 +223740,7 @@ 46: [ OK ] TopSortTest.SortsIdefWithPerturbedInteractions (0 ms) 46: [ RUN ] TopSortTest.SortsMoreComplexIdefWithPerturbedInteractions 46: [ OK ] TopSortTest.SortsMoreComplexIdefWithPerturbedInteractions (0 ms) -46: [----------] 5 tests from TopSortTest (1 ms total) +46: [----------] 5 tests from TopSortTest (0 ms total) 46: 46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 @@ -223537,7 +223776,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (0 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (1 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 @@ -223579,7 +223818,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (12 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 @@ -223637,7 +223876,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (16 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 @@ -223695,7 +223934,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (5 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 @@ -223720,15 +223959,15 @@ 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (57 ms total) +46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (14 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 153 tests from 10 test suites ran. (101 ms total) +46: [==========] 153 tests from 10 test suites ran. (29 ms total) 46: [ PASSED ] 153 tests. 46: 46: YOU HAVE 1 DISABLED TEST 46: -46/89 Test #46: TopologyTest ................................. Passed 1.05 sec +46/89 Test #46: TopologyTest ................................. Passed 0.56 sec test 47 Start 47: PullTest @@ -223758,12 +223997,12 @@ 47: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 47: [ RUN ] PullTest.TransformationCoordDummyExpression 47: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -47: [----------] 10 tests from PullTest (1 ms total) +47: [----------] 10 tests from PullTest (0 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 10 tests from 1 test suite ran. (1 ms total) +47: [==========] 10 tests from 1 test suite ran. (0 ms total) 47: [ PASSED ] 10 tests. -47/89 Test #47: PullTest ..................................... Passed 1.53 sec +47/89 Test #47: PullTest ..................................... Passed 0.57 sec test 48 Start 48: SimdUnitTests @@ -224160,17 +224399,17 @@ 48: [ RUN ] SimdMathTest.maskzInvsqrt 48: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 48: [ RUN ] SimdMathTest.invsqrtPair -48: [ OK ] SimdMathTest.invsqrtPair (8 ms) +48: [ OK ] SimdMathTest.invsqrtPair (0 ms) 48: [ RUN ] SimdMathTest.sqrt 48: [ OK ] SimdMathTest.sqrt (0 ms) 48: [ RUN ] SimdMathTest.sqrtUnsafe 48: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 48: [ RUN ] SimdMathTest.inv -48: [ OK ] SimdMathTest.inv (2 ms) +48: [ OK ] SimdMathTest.inv (10 ms) 48: [ RUN ] SimdMathTest.maskzInv 48: [ OK ] SimdMathTest.maskzInv (0 ms) 48: [ RUN ] SimdMathTest.cbrt -48: [ OK ] SimdMathTest.cbrt (8 ms) +48: [ OK ] SimdMathTest.cbrt (0 ms) 48: [ RUN ] SimdMathTest.invcbrt 48: [ OK ] SimdMathTest.invcbrt (1 ms) 48: [ RUN ] SimdMathTest.log2 @@ -224178,7 +224417,7 @@ 48: [ RUN ] SimdMathTest.log 48: [ OK ] SimdMathTest.log (0 ms) 48: [ RUN ] SimdMathTest.exp2 -48: [ OK ] SimdMathTest.exp2 (5 ms) +48: [ OK ] SimdMathTest.exp2 (1 ms) 48: [ RUN ] SimdMathTest.exp2Unsafe 48: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 48: [ RUN ] SimdMathTest.exp @@ -224190,19 +224429,19 @@ 48: [ RUN ] SimdMathTest.powUnsafe 48: [ OK ] SimdMathTest.powUnsafe (0 ms) 48: [ RUN ] SimdMathTest.erf -48: [ OK ] SimdMathTest.erf (0 ms) +48: [ OK ] SimdMathTest.erf (1 ms) 48: [ RUN ] SimdMathTest.erfc -48: [ OK ] SimdMathTest.erfc (8 ms) +48: [ OK ] SimdMathTest.erfc (1 ms) 48: [ RUN ] SimdMathTest.sin 48: [ OK ] SimdMathTest.sin (1 ms) 48: [ RUN ] SimdMathTest.cos -48: [ OK ] SimdMathTest.cos (0 ms) +48: [ OK ] SimdMathTest.cos (1 ms) 48: [ RUN ] SimdMathTest.tan 48: [ OK ] SimdMathTest.tan (1 ms) 48: [ RUN ] SimdMathTest.asin 48: [ OK ] SimdMathTest.asin (0 ms) 48: [ RUN ] SimdMathTest.acos -48: [ OK ] SimdMathTest.acos (8 ms) +48: [ OK ] SimdMathTest.acos (0 ms) 48: [ RUN ] SimdMathTest.atan 48: [ OK ] SimdMathTest.atan (0 ms) 48: [ RUN ] SimdMathTest.atan2 @@ -224220,35 +224459,35 @@ 48: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 48: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.invSingleAccuracy -48: [ OK ] SimdMathTest.invSingleAccuracy (10 ms) +48: [ OK ] SimdMathTest.invSingleAccuracy (2 ms) 48: [ RUN ] SimdMathTest.cbrtSingleAccuracy 48: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 48: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.log2SingleAccuracy -48: [ OK ] SimdMathTest.log2SingleAccuracy (4 ms) +48: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.logSingleAccuracy 48: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.exp2SingleAccuracy -48: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) +48: [ OK ] SimdMathTest.exp2SingleAccuracy (2 ms) 48: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 48: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.expSingleAccuracy 48: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe -48: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (8 ms) +48: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.powSingleAccuracy 48: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 48: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.erfSingleAccuracy -48: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.erfcSingleAccuracy -48: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.sinSingleAccuracy 48: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.cosSingleAccuracy -48: [ OK ] SimdMathTest.cosSingleAccuracy (9 ms) +48: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.tanSingleAccuracy 48: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.asinSingleAccuracy @@ -224262,8 +224501,8 @@ 48: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 48: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy -48: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (8 ms) -48: [----------] 56 tests from SimdMathTest (109 ms total) +48: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) +48: [----------] 56 tests from SimdMathTest (56 ms total) 48: 48: [----------] 1 test from EmptyArrayRefTest 48: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -224415,9 +224654,9 @@ 48: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 288 tests from 22 test suites ran. (111 ms total) +48: [==========] 288 tests from 22 test suites ran. (59 ms total) 48: [ PASSED ] 288 tests. -48/89 Test #48: SimdUnitTests ................................ Passed 0.95 sec +48/89 Test #48: SimdUnitTests ................................ Passed 0.59 sec test 49 Start 49: CompatibilityHelpersTests @@ -224465,7 +224704,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 9 tests from 6 test suites ran. (0 ms total) 49: [ PASSED ] 9 tests. -49/89 Test #49: CompatibilityHelpersTests .................... Passed 0.79 sec +49/89 Test #49: CompatibilityHelpersTests .................... Passed 0.52 sec test 50 Start 50: GmxAnaTest @@ -224502,7 +224741,7 @@ 50: Now printing out rotamer occupancies... 50: Now calculating Chi product trajectories... 50: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -50: [ OK ] GmxChiTest.gmxchiWorksWithAll (2480 ms) +50: [ OK ] GmxChiTest.gmxchiWorksWithAll (753 ms) 50: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 50: Analyzing from residue 2 to residue 6 50: 5 residues with dihedrals found @@ -224517,8 +224756,8 @@ 50: Now printing out rotamer occupancies... 50: Now calculating Chi product trajectories... 50: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -50: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (931 ms) -50: [----------] 2 tests from GmxChiTest (3768 ms total) +50: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (474 ms) +50: [----------] 2 tests from GmxChiTest (1394 ms total) 50: 50: [----------] 10 tests from MindistTest 50: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -224532,7 +224771,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' -50: [ OK ] MindistTest.mindistWorksWithSingleAtoms (21 ms) +50: [ OK ] MindistTest.mindistWorksWithSingleAtoms (13 ms) 50: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -224544,7 +224783,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 2: 'atom3' 50: Selected 3: 'atoms12' -50: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (2 ms) +50: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) 50: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -224556,7 +224795,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' -50: [ OK ] MindistTest.mindistDoesNotPickUpContacts (2 ms) +50: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) 50: [ RUN ] MindistTest.mindistPicksUpContacts 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -224581,7 +224820,7 @@ 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' 50: Selected 2: 'atom3' -50: [ OK ] MindistTest.ngWorks (2 ms) +50: [ OK ] MindistTest.ngWorks (1 ms) 50: [ RUN ] MindistTest.groupWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -224593,7 +224832,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 3: 'atoms12' 50: Selected 2: 'atom3' -50: [ OK ] MindistTest.groupWorks (3 ms) +50: [ OK ] MindistTest.groupWorks (1 ms) 50: [ RUN ] MindistTest.maxDistWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -224605,7 +224844,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 2: 'atom3' 50: Selected 3: 'atoms12' -50: [ OK ] MindistTest.maxDistWorks (2 ms) +50: [ OK ] MindistTest.maxDistWorks (1 ms) 50: [ RUN ] MindistTest.noPbcWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -224642,7 +224881,7 @@ 50: Selected 5: 'atoms123' 50: Special case: making distance matrix between all atoms in group atoms123 50: [ OK ] MindistTest.matrixWorks (1 ms) -50: [----------] 10 tests from MindistTest (57 ms total) +50: [----------] 10 tests from MindistTest (28 ms total) 50: 50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -224652,7 +224891,7 @@ 50: Select a group: trr version: GMX_trn_file (single precision) 50: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (2 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -224667,7 +224906,7 @@ 50: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 50: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (2 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -224689,7 +224928,7 @@ 50: Group 2 ( SOL) has 6 elements 50: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (2 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -224712,7 +224951,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (10 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (3 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -224735,7 +224974,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (2 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (3 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -224759,7 +224998,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (17 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (4 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -224783,7 +225022,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (2 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (4 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -224829,13 +225068,13 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (9 ms) -50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (56 ms total) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (3 ms) +50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (35 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 29 tests from 4 test suites ran. (3884 ms total) +50: [==========] 29 tests from 4 test suites ran. (1458 ms total) 50: [ PASSED ] 29 tests. -50/89 Test #50: GmxAnaTest ................................... Passed 4.63 sec +50/89 Test #50: GmxAnaTest ................................... Passed 2.01 sec test 51 Start 51: GmxPreprocessTests @@ -224864,8 +225103,8 @@ 51: center of geometry: 1.733667, 1.477000, 0.905167 51: center of geometry: 1.733667, 1.477000, 0.905167 51: center of geometry: 1.733667, 1.477000, 0.905167 -51: [ OK ] GenconfTest.nbox_rot_Works (11 ms) -51: [----------] 4 tests from GenconfTest (13 ms total) +51: [ OK ] GenconfTest.nbox_rot_Works (0 ms) +51: [----------] 4 tests from GenconfTest (2 ms total) 51: 51: [----------] 2 tests from GenionTest 51: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -224915,7 +225154,7 @@ 51: Replacing solvent molecule 155 (atom 465) with CL 51: Replacing solvent molecule 99 (atom 297) with CL 51: -51: Setting the LD random seed to -961022085 +51: Setting the LD random seed to -688217 51: 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: @@ -224933,7 +225172,7 @@ 51: Will try to add 4 NA ions and 4 CL ions. 51: Select a continuous group of solvent molecules 51: Selected 1: 'Water' -51: [ OK ] GenionTest.HighConcentrationIonPlacement (1003 ms) +51: [ OK ] GenionTest.HighConcentrationIonPlacement (415 ms) 51: [ RUN ] GenionTest.NoIonPlacement 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -224965,7 +225204,7 @@ 51: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 51: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 51: No ions to add, will just copy input configuration. -51: Setting the LD random seed to -1209015297 +51: Setting the LD random seed to -235962629 51: 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: @@ -224980,8 +225219,8 @@ 51: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 51: 51: This run will generate roughly 0 Mb of data -51: [ OK ] GenionTest.NoIonPlacement (783 ms) -51: [----------] 2 tests from GenionTest (1791 ms total) +51: [ OK ] GenionTest.NoIonPlacement (395 ms) +51: [----------] 2 tests from GenionTest (811 ms total) 51: 51: [----------] 1 test from GenRestrTest 51: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -224999,8 +225238,8 @@ 51: Group 9 ( SideChain-H) has 35 elements 51: Select a group: Select group to position restrain 51: Selected 3: 'C-alpha' -51: [ OK ] GenRestrTest.SimpleRestraintsGenerated (12 ms) -51: [----------] 1 test from GenRestrTest (12 ms total) +51: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +51: [----------] 1 test from GenRestrTest (1 ms total) 51: 51: [----------] 9 tests from PreprocessingAtomTypesTest 51: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -225069,7 +225308,7 @@ 51: 51: There were 2 NOTEs 51: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -51: Setting the LD random seed to -262180 +51: Setting the LD random seed to -453513410 51: 51: Generated 10 of the 10 non-bonded parameter combinations 51: @@ -225077,7 +225316,7 @@ 51: 51: Excluding 0 bonded neighbours molecule type 'A' 51: -51: Setting gen_seed to -204054891 +51: Setting gen_seed to -67156993 51: 51: Velocities were taken from a Maxwell distribution at 300 K 51: Analysing residue names: @@ -225093,8 +225332,8 @@ 51: Note that mdrun will redetermine rlist based on the actual pair-list setup 51: 51: This run will generate roughly 0 Mb of data -51: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (181 ms) -51: [----------] 1 test from GromppDirectiveTest (181 ms total) +51: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (4 ms) +51: [----------] 1 test from GromppDirectiveTest (4 ms total) 51: 51: [----------] 5 tests from InsertMoleculesTest 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -225161,7 +225400,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 51: 51: Output configuration contains 10 atoms in 10 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (9 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 51: Reading solute configuration 51: Initialising inter-atomic distances... @@ -225228,7 +225467,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 51: 51: Output configuration contains 632 atoms in 212 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (13 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (4 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 51: Initialising inter-atomic distances... 51: @@ -225263,8 +225502,8 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 51: 51: Output configuration contains 6 atoms in 3 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (3 ms) -51: [----------] 5 tests from InsertMoleculesTest (34 ms total) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) +51: [----------] 5 tests from InsertMoleculesTest (9 ms total) 51: 51: [----------] 3 tests from MassRepartitioning 51: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -225297,7 +225536,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (7 ms) +51: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) 51: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 51: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (0 ms) 51: [ RUN ] GetIrTest.AcceptsKeyWithoutValue @@ -225306,7 +225545,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsKeyWithoutValue (7 ms) +51: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) 51: [ RUN ] GetIrTest.RejectsValueWithoutKey 51: [ OK ] GetIrTest.RejectsValueWithoutKey (0 ms) 51: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -225317,14 +225556,14 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (8 ms) +51: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) 51: [ RUN ] GetIrTest.AcceptsEmptyLines 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsEmptyLines (3 ms) +51: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) 51: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -225335,7 +225574,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MtsCheckNstcalcenergy (10 ms) +51: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 51: [ RUN ] GetIrTest.MtsCheckNstenergy 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -225350,7 +225589,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MtsCheckNstenergy (6 ms) +51: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) 51: [ RUN ] GetIrTest.MtsCheckNstpcouple 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -225381,7 +225620,7 @@ 51: compressibility must be > 0 when using pressure coupling Berendsen 51: 51: -51: [ OK ] GetIrTest.MtsCheckNstpcouple (3 ms) +51: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 51: [ RUN ] GetIrTest.MtsCheckNstdhdl 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -225401,21 +225640,21 @@ 51: Lambda state must be set, either with init-lambda-state or with 51: init-lambda 51: -51: [ OK ] GetIrTest.MtsCheckNstdhdl (7 ms) +51: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 51: [ RUN ] GetIrTest.AcceptsElectricField 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsElectricField (2 ms) +51: [ OK ] GetIrTest.AcceptsElectricField (3 ms) 51: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (9 ms) +51: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) 51: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: @@ -225431,7 +225670,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsImplicitSolventNo (3 ms) +51: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 51: [ RUN ] GetIrTest.RejectsImplicitSolventYes 51: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 51: [ RUN ] GetIrTest.AcceptsMimic @@ -225440,7 +225679,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsMimic (9 ms) +51: [ OK ] GetIrTest.AcceptsMimic (2 ms) 51: [ RUN ] GetIrTest.AcceptsTransformationCoord 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -225454,7 +225693,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsTransformationCoord (3 ms) +51: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) 51: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -225465,7 +225704,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (2 ms) +51: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) 51: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -225477,7 +225716,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (12 ms) +51: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 51: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -225501,13 +225740,13 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MissingTransformationCoordExpression (6 ms) +51: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (2 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (5 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta 51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch @@ -225519,7 +225758,7 @@ 51: potentials. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (23 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -225528,7 +225767,7 @@ 51: after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -225537,7 +225776,7 @@ 51: after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -225546,7 +225785,7 @@ 51: simulation after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (6 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -225555,12 +225794,12 @@ 51: simulation after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (7 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms) -51: [----------] 34 tests from GetIrTest (197 ms total) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) +51: [----------] 34 tests from GetIrTest (61 ms total) 51: 51: [----------] 6 tests from SolvateTest 51: [ RUN ] SolvateTest.cs_box_Works @@ -225602,7 +225841,7 @@ 51: Density : 1056.36 (g/l) 51: Number of solvent molecules: 47 51: -51: [ OK ] SolvateTest.cs_box_Works (15 ms) +51: [ OK ] SolvateTest.cs_box_Works (4 ms) 51: [ RUN ] SolvateTest.cs_cp_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -225644,7 +225883,7 @@ 51: Density : 974.777 (g/l) 51: Number of solvent molecules: 886 51: -51: [ OK ] SolvateTest.cs_cp_Works (45 ms) +51: [ OK ] SolvateTest.cs_cp_Works (20 ms) 51: [ RUN ] SolvateTest.cs_cp_p_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -225688,7 +225927,7 @@ 51: 51: Processing topology 51: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -51: [ OK ] SolvateTest.cs_cp_p_Works (48 ms) +51: [ OK ] SolvateTest.cs_cp_p_Works (21 ms) 51: [ RUN ] SolvateTest.shell_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -225731,7 +225970,7 @@ 51: Density : 279.3 (g/l) 51: Number of solvent molecules: 252 51: -51: [ OK ] SolvateTest.shell_Works (25 ms) +51: [ OK ] SolvateTest.shell_Works (12 ms) 51: [ RUN ] SolvateTest.update_Topology_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -225777,7 +226016,7 @@ 51: Processing topology 51: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 51: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -51: [ OK ] SolvateTest.update_Topology_Works (212 ms) +51: [ OK ] SolvateTest.update_Topology_Works (81 ms) 51: [ RUN ] SolvateTest.cs_pdb_big_box_Works 51: Reading solvent configuration 51: @@ -225817,8 +226056,8 @@ 51: Density : 826.409 (g/l) 51: Number of solvent molecules: 221 51: -51: [ OK ] SolvateTest.cs_pdb_big_box_Works (17 ms) -51: [----------] 6 tests from SolvateTest (367 ms total) +51: [ OK ] SolvateTest.cs_pdb_big_box_Works (8 ms) +51: [----------] 6 tests from SolvateTest (148 ms total) 51: 51: [----------] 1 test from TopDirTests 51: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -225831,43 +226070,43 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (8 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (7 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (8 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (5 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (6 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (6 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -225879,7 +226118,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (6 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 51: 51: Select a group for output: @@ -225889,7 +226128,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (7 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 51: 51: Select a group for output: @@ -225899,7 +226138,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (11 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 51: 51: Select a group for output: @@ -225909,7 +226148,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (11 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 51: 51: Select a group for output: @@ -225939,7 +226178,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (9 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 51: 51: Select a group for output: @@ -225959,7 +226198,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (10 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 51: 51: Select a group for output: @@ -225969,7 +226208,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (10 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -225982,7 +226221,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (8 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226008,7 +226247,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (8 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226034,7 +226273,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226047,7 +226286,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (10 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226060,7 +226299,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (4 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226073,7 +226312,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226106,7 +226345,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (5 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226186,7 +226425,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226206,7 +226445,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226226,7 +226465,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (7 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226246,7 +226485,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (4 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226285,7 +226524,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (4 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226304,7 +226543,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (4 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226323,7 +226562,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (4 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226342,7 +226581,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (4 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226361,7 +226600,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226380,7 +226619,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226418,7 +226657,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -226437,18 +226676,18 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (2 ms) -51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (273 ms total) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (83 ms) +51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (192 ms total) 51: 51: [----------] 16 tests from CorrectVelocity/MaxwellTest 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (1 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (1 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 @@ -226456,11 +226695,11 @@ 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (1 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (1 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 @@ -226468,17 +226707,17 @@ 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) -51: [----------] 16 tests from CorrectVelocity/MaxwellTest (16 ms total) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) +51: [----------] 16 tests from CorrectVelocity/MaxwellTest (12 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 137 tests from 13 test suites ran. (2889 ms total) +51: [==========] 137 tests from 13 test suites ran. (1246 ms total) 51: [ PASSED ] 137 tests. -51/89 Test #51: GmxPreprocessTests ........................... Passed 3.73 sec +51/89 Test #51: GmxPreprocessTests ........................... Passed 1.77 sec test 52 Start 52: Pdb2gmx1Test @@ -226567,7 +226806,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (72 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (286 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -226650,7 +226889,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (65 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (182 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -226729,7 +226968,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (69 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -226810,7 +227049,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (59 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (158 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -226893,7 +227132,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (204 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (85 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -226976,7 +227215,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (86 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227062,7 +227301,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (92 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227144,7 +227383,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (89 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (43 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227228,7 +227467,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (83 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (40 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227314,7 +227553,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (238 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (117 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227394,7 +227633,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (202 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227477,7 +227716,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (110 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227556,7 +227795,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (78 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227637,7 +227876,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (64 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (36 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227720,7 +227959,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (184 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (105 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227803,7 +228042,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (67 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227889,7 +228128,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (69 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (46 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -227971,7 +228210,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (41 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228055,7 +228294,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (40 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228141,7 +228380,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (230 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (115 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228221,7 +228460,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228304,7 +228543,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (71 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (42 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228383,7 +228622,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (53 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228464,7 +228703,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (36 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228547,7 +228786,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (213 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (116 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228630,7 +228869,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (89 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228716,7 +228955,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (95 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228798,7 +229037,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (214 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228882,7 +229121,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (176 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -228968,13 +229207,13 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (528 ms) -52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (3790 ms total) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (108 ms) +52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (2130 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 30 tests from 1 test suite ran. (3790 ms total) +52: [==========] 30 tests from 1 test suite ran. (2130 ms total) 52: [ PASSED ] 30 tests. -52/89 Test #52: Pdb2gmx1Test ................................. Passed 4.52 sec +52/89 Test #52: Pdb2gmx1Test ................................. Passed 2.68 sec test 53 Start 53: Pdb2gmx2Test @@ -229199,7 +229438,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (218 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -229418,7 +229657,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (138 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -229633,7 +229872,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (122 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -229850,7 +230089,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (103 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (46 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -230069,7 +230308,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (158 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (78 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -230288,7 +230527,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (108 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -230510,7 +230749,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (130 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -230728,7 +230967,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (86 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (49 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -230948,7 +231187,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (88 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (48 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -231170,7 +231409,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (167 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -231386,7 +231625,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (85 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (47 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -231605,7 +231844,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (45 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -231820,7 +232059,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (49 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -232475,7 +232714,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (124 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -232697,7 +232936,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (134 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (45 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -232915,7 +233154,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (153 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (52 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -233135,7 +233374,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (53 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (50 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -233357,8 +233596,8 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (198 ms) -53: [----------] 20 tests from G43a1/Pdb2gmxTest (2435 ms total) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (85 ms) +53: [----------] 20 tests from G43a1/Pdb2gmxTest (1119 ms total) 53: 53: [----------] 20 tests from G53a6/Pdb2gmxTest 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -233586,7 +233825,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (109 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -233815,7 +234054,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (145 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (48 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -234040,7 +234279,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (142 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (50 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -234267,7 +234506,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (133 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (46 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -234496,7 +234735,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (214 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (85 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -234725,7 +234964,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (96 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -234957,7 +235196,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (104 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (51 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -235185,7 +235424,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (99 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (48 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -235415,7 +235654,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (99 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (48 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -235647,7 +235886,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (207 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -235873,7 +236112,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (95 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (251 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -236102,7 +236341,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (142 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (281 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -236327,7 +236566,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (85 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (89 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -236554,7 +236793,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (113 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (166 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -236783,7 +237022,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (262 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (229 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -237012,7 +237251,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (139 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (123 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -237244,7 +237483,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (141 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (79 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -237472,7 +237711,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (137 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (130 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -237702,7 +237941,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (120 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (160 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -237934,13 +238173,13 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (208 ms) -53: [----------] 20 tests from G53a6/Pdb2gmxTest (2849 ms total) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (148 ms) +53: [----------] 20 tests from G53a6/Pdb2gmxTest (2237 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 40 tests from 2 test suites ran. (5285 ms total) +53: [==========] 40 tests from 2 test suites ran. (3356 ms total) 53: [ PASSED ] 40 tests. -53/89 Test #53: Pdb2gmx2Test ................................. Passed 6.61 sec +53/89 Test #53: Pdb2gmx2Test ................................. Passed 3.91 sec test 54 Start 54: Pdb2gmx3Test @@ -238040,7 +238279,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (181 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (118 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -238134,7 +238373,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (186 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (128 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -238224,7 +238463,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (142 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (132 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -238316,7 +238555,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (135 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (114 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -238410,7 +238649,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (165 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (106 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -238504,7 +238743,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (50 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -238601,7 +238840,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (92 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -238694,7 +238933,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (131 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -238789,7 +239028,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (148 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/amber99sb-ildn.ff/dna.r2b @@ -238886,8 +239125,8 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (250 ms) -54: [----------] 10 tests from Amber/Pdb2gmxTest (1537 ms total) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (101 ms) +54: [----------] 10 tests from Amber/Pdb2gmxTest (897 ms total) 54: 54: [----------] 1 test from AmberTip4p/Pdb2gmxTest 54: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -238965,8 +239204,8 @@ 54: The Amber99sb-ildn force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (68 ms) -54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (68 ms total) +54: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (22 ms) +54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (22 ms total) 54: 54: [----------] 12 tests from Charmm/Pdb2gmxTest 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -239066,7 +239305,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (123 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -239167,7 +239406,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (125 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -239264,7 +239503,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (115 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (37 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -239363,7 +239602,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (135 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -239464,7 +239703,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (256 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (87 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -239551,7 +239790,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (56 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (21 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -239652,7 +239891,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (97 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -239756,7 +239995,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (121 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (42 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -239856,7 +240095,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (100 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -239958,7 +240197,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (96 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -240062,7 +240301,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (255 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (92 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -240152,8 +240391,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (55 ms) -54: [----------] 12 tests from Charmm/Pdb2gmxTest (1597 ms total) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (22 ms) +54: [----------] 12 tests from Charmm/Pdb2gmxTest (538 ms total) 54: 54: [----------] 8 tests from ChainSep/Pdb2gmxTest 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -240267,7 +240506,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (104 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (37 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -240461,7 +240700,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (123 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (35 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -240573,7 +240812,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (391 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (37 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -240767,7 +241006,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (566 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (34 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -240885,7 +241124,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (233 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (39 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -241123,7 +241362,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (632 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (37 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -241229,7 +241468,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (261 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (36 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -241380,8 +241619,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (303 ms) -54: [----------] 8 tests from ChainSep/Pdb2gmxTest (2641 ms total) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (33 ms) +54: [----------] 8 tests from ChainSep/Pdb2gmxTest (290 ms total) 54: 54: [----------] 4 tests from ChainChanges/Pdb2gmxTest 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -241525,7 +241764,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (361 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (26 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -241667,7 +241906,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (334 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (26 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -241809,7 +242048,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (308 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (25 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -241951,8 +242190,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (517 ms) -54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (1540 ms total) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (26 ms) +54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (105 ms total) 54: 54: [----------] 4 tests from Cyclic/Pdb2gmxTest 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -242209,7 +242448,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (983 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (296 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -242296,7 +242535,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (352 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (79 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -242476,7 +242715,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (1526 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (452 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.1/share/top/charmm27.ff/rna.r2b @@ -242563,13 +242802,13 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (305 ms) -54: [----------] 4 tests from Cyclic/Pdb2gmxTest (3193 ms total) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (81 ms) +54: [----------] 4 tests from Cyclic/Pdb2gmxTest (911 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 39 tests from 6 test suites ran. (10580 ms total) +54: [==========] 39 tests from 6 test suites ran. (2766 ms total) 54: [ PASSED ] 39 tests. -54/89 Test #54: Pdb2gmx3Test ................................. Passed 11.68 sec +54/89 Test #54: Pdb2gmx3Test ................................. Passed 3.30 sec test 55 Start 55: CorrelationsTest @@ -242580,26 +242819,26 @@ 55: [----------] Global test environment set-up. 55: [----------] 10 tests from AutocorrTest 55: [ RUN ] AutocorrTest.EacNormal -55: [ OK ] AutocorrTest.EacNormal (235 ms) +55: [ OK ] AutocorrTest.EacNormal (86 ms) 55: [ RUN ] AutocorrTest.EacNoNormalize -55: [ OK ] AutocorrTest.EacNoNormalize (176 ms) +55: [ OK ] AutocorrTest.EacNoNormalize (47 ms) 55: [ RUN ] AutocorrTest.EacCos -55: [ OK ] AutocorrTest.EacCos (301 ms) +55: [ OK ] AutocorrTest.EacCos (79 ms) 55: [ RUN ] AutocorrTest.EacVector -55: [ OK ] AutocorrTest.EacVector (511 ms) +55: [ OK ] AutocorrTest.EacVector (111 ms) 55: [ RUN ] AutocorrTest.EacRcross 55: [ OK ] AutocorrTest.EacRcross (1 ms) 55: [ RUN ] AutocorrTest.EacP0 -55: [ OK ] AutocorrTest.EacP0 (518 ms) +55: [ OK ] AutocorrTest.EacP0 (111 ms) 55: [ RUN ] AutocorrTest.EacP1 -55: [ OK ] AutocorrTest.EacP1 (475 ms) +55: [ OK ] AutocorrTest.EacP1 (104 ms) 55: [ RUN ] AutocorrTest.EacP2 -55: [ OK ] AutocorrTest.EacP2 (1017 ms) +55: [ OK ] AutocorrTest.EacP2 (255 ms) 55: [ RUN ] AutocorrTest.EacP3 -55: [ OK ] AutocorrTest.EacP3 (3 ms) +55: [ OK ] AutocorrTest.EacP3 (4 ms) 55: [ RUN ] AutocorrTest.EacP4 -55: [ OK ] AutocorrTest.EacP4 (456 ms) -55: [----------] 10 tests from AutocorrTest (3699 ms total) +55: [ OK ] AutocorrTest.EacP4 (135 ms) +55: [----------] 10 tests from AutocorrTest (939 ms total) 55: 55: [----------] 10 tests from ExpfitTest 55: [ RUN ] ExpfitTest.EffnEXP1 @@ -242609,20 +242848,20 @@ 55: [ RUN ] ExpfitTest.EffnEXPEXP 55: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 55: [ RUN ] ExpfitTest.EffnEXP5 -55: [ OK ] ExpfitTest.EffnEXP5 (35 ms) +55: [ OK ] ExpfitTest.EffnEXP5 (5 ms) 55: [ RUN ] ExpfitTest.EffnEXP7 -55: [ OK ] ExpfitTest.EffnEXP7 (6 ms) +55: [ OK ] ExpfitTest.EffnEXP7 (3 ms) 55: [ RUN ] ExpfitTest.EffnEXP9 -55: [ OK ] ExpfitTest.EffnEXP9 (24 ms) +55: [ OK ] ExpfitTest.EffnEXP9 (15 ms) 55: [ RUN ] ExpfitTest.EffnERF -55: [ OK ] ExpfitTest.EffnERF (1 ms) +55: [ OK ] ExpfitTest.EffnERF (2 ms) 55: [ RUN ] ExpfitTest.EffnERREST -55: [ OK ] ExpfitTest.EffnERREST (1 ms) +55: [ OK ] ExpfitTest.EffnERREST (2 ms) 55: [ RUN ] ExpfitTest.EffnVAC -55: [ OK ] ExpfitTest.EffnVAC (10 ms) +55: [ OK ] ExpfitTest.EffnVAC (6 ms) 55: [ RUN ] ExpfitTest.EffnPRES -55: [ OK ] ExpfitTest.EffnPRES (19 ms) -55: [----------] 10 tests from ExpfitTest (114 ms total) +55: [ OK ] ExpfitTest.EffnPRES (16 ms) +55: [----------] 10 tests from ExpfitTest (53 ms total) 55: 55: [----------] 1 test from ManyAutocorrelationTest 55: [ RUN ] ManyAutocorrelationTest.Empty @@ -242630,9 +242869,9 @@ 55: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 21 tests from 3 test suites ran. (3819 ms total) +55: [==========] 21 tests from 3 test suites ran. (999 ms total) 55: [ PASSED ] 21 tests. -55/89 Test #55: CorrelationsTest ............................. Passed 4.67 sec +55/89 Test #55: CorrelationsTest ............................. Passed 1.57 sec test 56 Start 56: AnalysisDataUnitTests @@ -242667,11 +242906,11 @@ 56: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 56: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly -56: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectly (10 ms) +56: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly 56: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly @@ -242686,7 +242925,7 @@ 56: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/1 (12 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 56: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -242705,7 +242944,7 @@ 56: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/2 (10 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 56: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -242739,7 +242978,7 @@ 56: 56: [----------] 6 tests from AverageModuleTest 56: [ RUN ] AverageModuleTest.BasicTest -56: [ OK ] AverageModuleTest.BasicTest (9 ms) +56: [ OK ] AverageModuleTest.BasicTest (0 ms) 56: [ RUN ] AverageModuleTest.HandlesMultipointData 56: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 56: [ RUN ] AverageModuleTest.HandlesMultipleDataSets @@ -242750,14 +242989,14 @@ 56: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 56: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 56: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -56: [----------] 6 tests from AverageModuleTest (18 ms total) +56: [----------] 6 tests from AverageModuleTest (2 ms total) 56: 56: [----------] 2 tests from FrameAverageModuleTest 56: [ RUN ] FrameAverageModuleTest.BasicTest 56: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 56: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 56: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 2 tests from FrameAverageModuleTest (17 ms total) +56: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 56: 56: [----------] 7 tests from AnalysisHistogramSettingsTest 56: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -242789,8 +243028,8 @@ 56: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 56: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 56: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -56: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (5 ms) -56: [----------] 3 tests from WeightedHistogramModuleTest (7 ms total) +56: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) +56: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 56: 56: [----------] 3 tests from BinAverageModuleTest 56: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -242799,7 +243038,7 @@ 56: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 56: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 56: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 3 tests from BinAverageModuleTest (18 ms total) +56: [----------] 3 tests from BinAverageModuleTest (1 ms total) 56: 56: [----------] 4 tests from AbstractAverageHistogramTest 56: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -242810,21 +243049,21 @@ 56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 56: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -56: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) +56: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 56: 56: [----------] 3 tests from LifetimeModuleTest 56: [ RUN ] LifetimeModuleTest.BasicTest 56: [ OK ] LifetimeModuleTest.BasicTest (0 ms) 56: [ RUN ] LifetimeModuleTest.CumulativeTest -56: [ OK ] LifetimeModuleTest.CumulativeTest (4 ms) +56: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 56: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 56: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 3 tests from LifetimeModuleTest (6 ms total) +56: [----------] 3 tests from LifetimeModuleTest (1 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 69 tests from 14 test suites ran. (103 ms total) +56: [==========] 69 tests from 14 test suites ran. (22 ms total) 56: [ PASSED ] 69 tests. -56/89 Test #56: AnalysisDataUnitTests ........................ Passed 0.94 sec +56/89 Test #56: AnalysisDataUnitTests ........................ Passed 0.53 sec test 57 Start 57: CoordinateIOTests @@ -242872,7 +243111,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (3 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -242906,10 +243145,10 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (11 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (5 ms) 57: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 57: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -57: [----------] 5 tests from TrajectoryFrameWriterTest (39 ms total) +57: [----------] 5 tests from TrajectoryFrameWriterTest (13 ms total) 57: 57: [----------] 5 tests from OutputAdapterContainer 57: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -242958,7 +243197,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) +57: [ OK ] SetAtomsTest.RemovesExistingAtoms (3 ms) 57: [ RUN ] SetAtomsTest.AddsNewAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -242970,7 +243209,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.AddsNewAtoms (13 ms) +57: [ OK ] SetAtomsTest.AddsNewAtoms (2 ms) 57: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -242982,7 +243221,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) +57: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (3 ms) 57: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -242994,7 +243233,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) +57: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) 57: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243006,8 +243245,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -57: [----------] 5 tests from SetAtomsTest (45 ms total) +57: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms) +57: [----------] 5 tests from SetAtomsTest (12 ms total) 57: 57: [----------] 2 tests from SetBothTimeTest 57: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -243040,7 +243279,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (14 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243052,7 +243291,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (2 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243064,7 +243303,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (13 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243088,7 +243327,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (3 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243101,7 +243340,7 @@ 57: using another file format for your input. 57: 57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms) -57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (56 ms total) +57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (14 ms total) 57: 57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -243115,7 +243354,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (14 ms) +57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms) 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243127,7 +243366,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) +57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (2 ms) 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243139,8 +243378,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (9 ms) -57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (26 ms total) +57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (3 ms) +57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (8 ms total) 57: 57: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -243173,7 +243412,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (12 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (5 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243195,7 +243434,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (12 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243217,7 +243456,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (12 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243239,8 +243478,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (12 ms) -57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (62 ms total) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) +57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (17 ms total) 57: 57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -243279,7 +243518,7 @@ 57: using another file format for your input. 57: 57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (11 ms total) +57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (5 ms total) 57: 57: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -243302,7 +243541,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (10 ms) +57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 57: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243315,7 +243554,7 @@ 57: using another file format for your input. 57: 57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (28 ms total) +57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (3 ms total) 57: 57: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -243352,8 +243591,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (5 ms) -57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (8 ms total) +57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) +57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (3 ms total) 57: 57: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -243390,7 +243629,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (2 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243402,7 +243641,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (2 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -243414,13 +243653,13 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (22 ms total) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (2 ms) +57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (10 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 67 tests from 20 test suites ran. (306 ms total) +57: [==========] 67 tests from 20 test suites ran. (95 ms total) 57: [ PASSED ] 67 tests. -57/89 Test #57: CoordinateIOTests ............................ Passed 1.29 sec +57/89 Test #57: CoordinateIOTests ............................ Passed 0.65 sec test 58 Start 58: TrajectoryAnalysisUnitTests @@ -243442,7 +243681,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesSimpleAngles (11 ms) +58: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 58: [ RUN ] AngleModuleTest.ComputesDihedrals 58: Analyzed topology coordinates 58: @@ -243455,7 +243694,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) +58: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 58: Analyzed topology coordinates 58: @@ -243468,7 +243707,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorPairAngles (10 ms) +58: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 58: Analyzed topology coordinates 58: @@ -243481,7 +243720,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) +58: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 58: Analyzed topology coordinates 58: @@ -243494,7 +243733,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (6 ms) +58: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 58: Analyzed topology coordinates 58: @@ -243507,7 +243746,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) +58: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 58: Reading frames from gro file 'Test system for different angles', 33 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -243522,7 +243761,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (6 ms) +58: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) 58: [ RUN ] AngleModuleTest.ComputesMultipleAngles 58: Analyzed topology coordinates 58: @@ -243535,7 +243774,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesMultipleAngles (10 ms) +58: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) 58: [ RUN ] AngleModuleTest.HandlesDynamicSelections 58: Analyzed topology coordinates 58: @@ -243548,7 +243787,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) +58: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) 58: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 58: Analyzed topology coordinates 58: @@ -243561,7 +243800,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (6 ms) +58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) 58: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 58: Analyzed topology coordinates 58: @@ -243574,8 +243813,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (6 ms) -58: [----------] 11 tests from AngleModuleTest (75 ms total) +58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) +58: [----------] 11 tests from AngleModuleTest (21 ms total) 58: 58: [----------] 5 tests from ClustsizeTest 58: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -243586,7 +243825,7 @@ 58: Total number of atoms in clusters = 24 58: cmid: 2, cmax: 4, max_size: 6 58: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (8 ms) +58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (3 ms) 58: [ RUN ] ClustsizeTest.NoMolShortCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 58: There is one group in the index @@ -243595,7 +243834,7 @@ 58: Total number of atoms in clusters = 24 58: cmid: 1, cmax: 6, max_size: 6 58: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (373 ms) +58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 58: [ RUN ] ClustsizeTest.MolDefaultCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -243604,7 +243843,7 @@ 58: Total number of atoms in clusters = 8 58: cmid: 2, cmax: 4, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (340 ms) +58: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) 58: [ RUN ] ClustsizeTest.MolShortCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -243613,7 +243852,7 @@ 58: Total number of atoms in clusters = 8 58: cmid: 1, cmax: 6, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (166 ms) +58: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 58: [ RUN ] ClustsizeTest.MolCSize 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -243622,12 +243861,12 @@ 58: Total number of atoms in clusters = 8 58: cmid: 2, cmax: 4, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolCSize (336 ms) -58: [----------] 5 tests from ClustsizeTest (1232 ms total) +58: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) +58: [----------] 5 tests from ClustsizeTest (11 ms total) 58: 58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (1 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 58: Reading frames from gro file 'Test system', 8 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -243642,7 +243881,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (6 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 58: Reading frames from gro file 'Test system', 8 atoms. 58: Reading frame 0 time 0.000 @@ -243655,10 +243894,10 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (9 ms total) +58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 58: 58: [----------] 4 tests from ConvertTrjModuleTest 58: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -243666,28 +243905,28 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (39 ms) +58: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms) 58: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (26 ms) +58: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (7 ms) 58: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 58: Reading frame 1 time 0.000 Last frame 1 time 0.000 58: Analyzed 2 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (2 ms) +58: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 58: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 58: Reading frame 1 time 0.000 Last frame 1 time 0.000 58: Analyzed 2 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (5 ms) -58: [----------] 4 tests from ConvertTrjModuleTest (81 ms total) +58: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) +58: [----------] 4 tests from ConvertTrjModuleTest (19 ms total) 58: 58: [----------] 6 tests from DistanceModuleTest 58: [ RUN ] DistanceModuleTest.ComputesDistances @@ -243706,7 +243945,7 @@ 58: Number of samples: 5 58: Average distance: 1.43246 nm 58: Standard deviation: 0.96700 nm -58: [ OK ] DistanceModuleTest.ComputesDistances (7 ms) +58: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 58: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 58: Analyzed topology coordinates 58: @@ -243727,7 +243966,7 @@ 58: Number of samples: 4 58: Average distance: 1.81066 nm 58: Standard deviation: 0.79289 nm -58: [ OK ] DistanceModuleTest.ComputesMultipleDistances (3 ms) +58: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 58: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 58: Analyzed topology coordinates 58: @@ -243744,7 +243983,7 @@ 58: Number of samples: 3 58: Average distance: 1.72076 nm 58: Standard deviation: 1.24839 nm -58: [ OK ] DistanceModuleTest.HandlesDynamicSelections (11 ms) +58: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 58: Analyzed topology coordinates 58: @@ -243761,7 +244000,7 @@ 58: Number of samples: 2 58: Average distance: 1.00000 nm 58: Standard deviation: 0.00000 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (15 ms) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 58: Analyzed topology coordinates 58: @@ -243778,7 +244017,7 @@ 58: Number of samples: 2 58: Average distance: 1.00000 nm 58: Standard deviation: 0.00000 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (11 ms) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (5 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 58: Analyzed topology coordinates 58: @@ -243795,8 +244034,8 @@ 58: Number of samples: 10 58: Average distance: 1.82913 nm 58: Standard deviation: 0.78478 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (19 ms) -58: [----------] 6 tests from DistanceModuleTest (92 ms total) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) +58: [----------] 6 tests from DistanceModuleTest (24 ms total) 58: 58: [----------] 2 tests from ExtractClusterModuleTest 58: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -243804,13 +244043,13 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 58: Analyzed 26 frames, last time 0.050 58: There are 8 clusters containing 26 structures, highest framenr is 25 -58: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (9 ms) +58: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) 58: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 58: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 58: Analyzed 26 frames, last time 0.050 58: There are 8 clusters containing 26 structures, highest framenr is 25 -58: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (10 ms) -58: [----------] 2 tests from ExtractClusterModuleTest (20 ms total) +58: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) +58: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) 58: 58: [----------] 2 tests from FreeVolumeModuleTest 58: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -243876,7 +244115,7 @@ 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 58: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 58: Fractional free volume 0.194 +/- 0.000 -58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (226 ms) +58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (74 ms) 58: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -243930,8 +244169,8 @@ 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 58: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 58: Fractional free volume 0.200 +/- 0.000 -58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (188 ms) -58: [----------] 2 tests from FreeVolumeModuleTest (415 ms total) +58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (75 ms) +58: [----------] 2 tests from FreeVolumeModuleTest (150 ms total) 58: 58: [----------] 12 tests from MsdModuleTest 58: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -243947,7 +244186,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.threeDimensionalDiffusion (3 ms) +58: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) 58: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 58: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 58: Analyzed 10 frames, last time 9.000 @@ -243961,7 +244200,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.twoDimensionalDiffusion (7 ms) +58: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) 58: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 58: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 58: Analyzed 10 frames, last time 9.000 @@ -243975,7 +244214,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) +58: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) 58: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 58: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 58: Analyzed 10 frames, last time 9.000 @@ -243989,7 +244228,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (8 ms) +58: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) 58: [ RUN ] MsdModuleTest.roundingFail 58: Reading frame 0 time 0.000 Reading frame 1 time 0.001 58: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -244039,7 +244278,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -83908621 +58: Setting the LD random seed to -2179137 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -244066,7 +244305,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.multipleGroupsWork (75 ms) +58: [ OK ] MsdModuleTest.multipleGroupsWork (26 ms) 58: [ RUN ] MsdModuleTest.trestartLessThanDt 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -244104,7 +244343,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -414187654 +58: Setting the LD random seed to 854588073 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -244131,7 +244370,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.trestartLessThanDt (106 ms) +58: [ OK ] MsdModuleTest.trestartLessThanDt (25 ms) 58: [ RUN ] MsdModuleTest.trestartGreaterThanDt 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -244169,7 +244408,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -1212187717 +58: Setting the LD random seed to -1110708225 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -244196,7 +244435,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.trestartGreaterThanDt (190 ms) +58: [ OK ] MsdModuleTest.trestartGreaterThanDt (25 ms) 58: [ RUN ] MsdModuleTest.molTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -244234,7 +244473,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -402694337 +58: Setting the LD random seed to -10756106 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -244261,7 +244500,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.molTest (352 ms) +58: [ OK ] MsdModuleTest.molTest (24 ms) 58: [ RUN ] MsdModuleTest.beginFit 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -244299,7 +244538,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -4171 +58: Setting the LD random seed to -157575873 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -244326,7 +244565,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.beginFit (158 ms) +58: [ OK ] MsdModuleTest.beginFit (24 ms) 58: [ RUN ] MsdModuleTest.endFit 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -244364,7 +244603,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -4197057 +58: Setting the LD random seed to 360557567 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -244391,7 +244630,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.endFit (168 ms) +58: [ OK ] MsdModuleTest.endFit (23 ms) 58: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -244432,7 +244671,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -142647698 +58: Setting the LD random seed to -22789 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -244459,8 +244698,8 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (226 ms) -58: [----------] 12 tests from MsdModuleTest (1312 ms total) +58: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (24 ms) +58: [----------] 12 tests from MsdModuleTest (185 ms total) 58: 58: [----------] 9 tests from PairDistanceModuleTest 58: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -244475,7 +244714,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesAllDistances (6 ms) +58: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 58: Analyzed topology coordinates 58: @@ -244488,7 +244727,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (7 ms) +58: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 58: Analyzed topology coordinates 58: @@ -244501,7 +244740,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (7 ms) +58: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 58: Analyzed topology coordinates 58: @@ -244540,7 +244779,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (7 ms) +58: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 58: Analyzed topology coordinates 58: @@ -244553,7 +244792,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (8 ms) +58: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 58: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 58: Analyzed topology coordinates 58: @@ -244579,8 +244818,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (5 ms) -58: [----------] 9 tests from PairDistanceModuleTest (50 ms total) +58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) +58: [----------] 9 tests from PairDistanceModuleTest (16 ms total) 58: 58: [----------] 5 tests from RdfModuleTest 58: [ RUN ] RdfModuleTest.BasicTest @@ -244595,12 +244834,12 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.BasicTest (67 ms) +58: [ OK ] RdfModuleTest.BasicTest (17 ms) 58: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 58: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (40 ms) +58: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (14 ms) 58: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 58: Analyzed topology coordinates 58: @@ -244613,7 +244852,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (50 ms) +58: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (17 ms) 58: [ RUN ] RdfModuleTest.CalculatesSurf 58: Analyzed topology coordinates 58: @@ -244626,7 +244865,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.CalculatesSurf (27 ms) +58: [ OK ] RdfModuleTest.CalculatesSurf (8 ms) 58: [ RUN ] RdfModuleTest.CalculatesXY 58: Analyzed topology coordinates 58: @@ -244639,8 +244878,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.CalculatesXY (62 ms) -58: [----------] 5 tests from RdfModuleTest (259 ms total) +58: [ OK ] RdfModuleTest.CalculatesXY (19 ms) +58: [----------] 5 tests from RdfModuleTest (78 ms total) 58: 58: [----------] 5 tests from SasaModuleTest 58: [ RUN ] SasaModuleTest.BasicTest @@ -244685,7 +244924,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.BasicTest (17 ms) +58: [ OK ] SasaModuleTest.BasicTest (8 ms) 58: [ RUN ] SasaModuleTest.HandlesSelectedResidues 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -244728,7 +244967,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesSelectedResidues (18 ms) +58: [ OK ] SasaModuleTest.HandlesSelectedResidues (4 ms) 58: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -244771,7 +245010,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (9 ms) +58: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) 58: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -244814,7 +245053,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (18 ms) +58: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (6 ms) 58: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -244857,8 +245096,8 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (20 ms) -58: [----------] 5 tests from SasaModuleTest (88 ms total) +58: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (5 ms) +58: [----------] 5 tests from SasaModuleTest (30 ms total) 58: 58: [----------] 8 tests from SelectModuleTest 58: [ RUN ] SelectModuleTest.BasicTest @@ -244875,7 +245114,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.BasicTest (8 ms) +58: [ OK ] SelectModuleTest.BasicTest (3 ms) 58: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -244890,7 +245129,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (6 ms) +58: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) 58: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -244920,7 +245159,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (8 ms) +58: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) 58: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -244948,7 +245187,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.NormalizesSizes (2 ms) +58: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 58: [ RUN ] SelectModuleTest.WritesResidueNumbers 58: Analyzed topology coordinates 58: @@ -244961,7 +245200,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.WritesResidueNumbers (5 ms) +58: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 58: [ RUN ] SelectModuleTest.WritesResidueIndices 58: Analyzed topology coordinates 58: @@ -244974,8 +245213,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) -58: [----------] 8 tests from SelectModuleTest (41 ms total) +58: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) +58: [----------] 8 tests from SelectModuleTest (17 ms total) 58: 58: [----------] 10 tests from SurfaceAreaTest 58: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -244997,8 +245236,8 @@ 58: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 58: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 58: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -58: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (3 ms) -58: [----------] 10 tests from SurfaceAreaTest (20 ms total) +58: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (2 ms) +58: [----------] 10 tests from SurfaceAreaTest (8 ms total) 58: 58: [----------] 4 tests from TopologyInformation 58: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -245014,7 +245253,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TopologyInformation.WorksWithGroFile (2 ms) +58: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) 58: [ RUN ] TopologyInformation.WorksWithPdbFile 58: 58: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -245060,7 +245299,7 @@ 58: There were 4 NOTEs 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -58: Setting the LD random seed to -79827713 +58: Setting the LD random seed to -1049731 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -245072,8 +245311,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (689 ms) -58: [----------] 4 tests from TopologyInformation (699 ms total) +58: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (416 ms) +58: [----------] 4 tests from TopologyInformation (420 ms total) 58: 58: [----------] 4 tests from TrajectoryModuleTest 58: [ RUN ] TrajectoryModuleTest.BasicTest @@ -245090,7 +245329,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.BasicTest (3 ms) +58: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) 58: [ RUN ] TrajectoryModuleTest.PlotsXOnly 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -245105,7 +245344,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.PlotsXOnly (9 ms) +58: [ OK ] TrajectoryModuleTest.PlotsXOnly (2 ms) 58: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -245135,8 +245374,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) -58: [----------] 4 tests from TrajectoryModuleTest (17 ms total) +58: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +58: [----------] 4 tests from TrajectoryModuleTest (8 ms total) 58: 58: [----------] 5 tests from UnionFinderTest 58: [ RUN ] UnionFinderTest.WorksEmpty @@ -245154,7 +245393,7 @@ 58: [----------] 1 test from MappedUnionFinderTest 58: [ RUN ] MappedUnionFinderTest.BasicMerges 58: [ OK ] MappedUnionFinderTest.BasicMerges (0 ms) -58: [----------] 1 test from MappedUnionFinderTest (6 ms total) +58: [----------] 1 test from MappedUnionFinderTest (0 ms total) 58: 58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/0 @@ -245181,7 +245420,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245206,7 +245445,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245231,7 +245470,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245256,7 +245495,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245281,7 +245520,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245306,7 +245545,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245331,7 +245570,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245356,7 +245595,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245381,7 +245620,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (71 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245406,7 +245645,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (71 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245431,7 +245670,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (63 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245456,7 +245695,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (45 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245481,7 +245720,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245506,7 +245745,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245531,7 +245770,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245556,7 +245795,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245581,7 +245820,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (27 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245606,7 +245845,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (27 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245631,7 +245870,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (27 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245656,7 +245895,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (27 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245681,7 +245920,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (30 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245706,7 +245945,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245731,7 +245970,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (29 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245756,7 +245995,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -245779,7 +246018,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (42 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -245802,7 +246041,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (42 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -245825,7 +246064,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (41 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -245848,7 +246087,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (41 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -245871,7 +246110,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (72 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (42 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -245894,7 +246133,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (75 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (101 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -245917,7 +246156,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (81 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (54 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -245940,7 +246179,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (105 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (37 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245965,7 +246204,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -245990,7 +246229,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246015,7 +246254,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246040,7 +246279,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246065,7 +246304,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246090,7 +246329,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246115,7 +246354,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246140,7 +246379,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -246163,7 +246402,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -246186,7 +246425,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (29 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -246209,7 +246448,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -246232,7 +246471,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -246255,7 +246494,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -246278,7 +246517,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (29 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -246301,7 +246540,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -246324,7 +246563,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (29 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -246347,7 +246586,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -246370,7 +246609,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -246393,7 +246632,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -246462,7 +246701,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -246485,7 +246724,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -246508,7 +246747,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246533,7 +246772,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (64 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246558,7 +246797,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246608,7 +246847,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (58 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246633,7 +246872,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (56 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (42 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246658,7 +246897,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (42 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246683,7 +246922,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (81 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (42 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246708,7 +246947,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (76 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (42 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246733,7 +246972,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (64 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246758,7 +246997,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (63 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (32 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246783,7 +247022,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (59 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (46 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246808,7 +247047,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (71 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246833,7 +247072,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (99 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246858,7 +247097,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (84 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (40 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246883,7 +247122,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (62 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -246908,7 +247147,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (69 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -246931,7 +247170,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -246954,7 +247193,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (38 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -247000,7 +247239,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (21 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -247023,7 +247262,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -247046,7 +247285,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -247069,7 +247308,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -247092,7 +247331,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247117,7 +247356,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (65 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247142,7 +247381,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (61 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (36 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247167,7 +247406,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (106 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247192,7 +247431,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (101 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247217,7 +247456,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (92 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247242,7 +247481,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (95 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (40 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247267,7 +247506,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (66 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (37 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247292,7 +247531,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247317,7 +247556,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247342,7 +247581,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247367,7 +247606,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247392,7 +247631,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247417,7 +247656,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247442,7 +247681,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247467,7 +247706,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (40 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247492,7 +247731,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247517,7 +247756,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (38 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247542,7 +247781,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (40 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247567,7 +247806,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247592,7 +247831,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247617,7 +247856,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (40 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247642,7 +247881,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (272 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247667,7 +247906,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (42 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247692,7 +247931,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247717,7 +247956,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247742,7 +247981,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247767,7 +248006,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247817,7 +248056,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247842,7 +248081,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247867,7 +248106,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247892,7 +248131,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (26 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247942,7 +248181,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -247967,7 +248206,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248017,7 +248256,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (177 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248042,7 +248281,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248067,7 +248306,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (46 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248092,7 +248331,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (42 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248117,7 +248356,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (168 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (80 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248142,7 +248381,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (160 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (73 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248167,7 +248406,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (158 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (75 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248192,7 +248431,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (256 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (79 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248217,7 +248456,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (200 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (77 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248242,7 +248481,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (356 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (82 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248267,7 +248506,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (390 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (79 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248292,7 +248531,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (196 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (80 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248317,7 +248556,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (48 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248342,7 +248581,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248367,7 +248606,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248392,7 +248631,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248417,7 +248656,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (30 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248442,7 +248681,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248467,7 +248706,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (31 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248492,7 +248731,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248517,7 +248756,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (37 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248542,7 +248781,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248567,7 +248806,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (70 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248592,7 +248831,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248617,7 +248856,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (58 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248642,7 +248881,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248667,7 +248906,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248692,7 +248931,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248717,7 +248956,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248742,7 +248981,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248767,7 +249006,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248792,7 +249031,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248817,7 +249056,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248842,7 +249081,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (40 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248867,7 +249106,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248892,7 +249131,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248917,7 +249156,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (49 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (30 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248942,7 +249181,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (165 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248967,7 +249206,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (49 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -248992,7 +249231,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (30 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249017,7 +249256,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (254 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249042,7 +249281,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (184 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (31 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249067,7 +249306,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (430 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249092,8 +249331,8 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (171 ms) -58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (9243 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (34 ms) +58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (4317 ms total) 58: 58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -249118,7 +249357,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (102 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (66 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -249141,7 +249380,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (246 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (59 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -249164,7 +249403,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (107 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (56 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -249187,7 +249426,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (99 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (57 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -249210,7 +249449,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (91 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (67 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -249256,7 +249495,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (62 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (59 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -249279,7 +249518,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (71 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (62 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -249302,7 +249541,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (38 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -249325,7 +249564,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -249348,7 +249587,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -249371,7 +249610,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -249394,7 +249633,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -249417,7 +249656,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -249440,7 +249679,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -249463,7 +249702,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (21 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -249486,7 +249725,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -249509,7 +249748,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -249532,7 +249771,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -249555,7 +249794,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -249578,7 +249817,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -249601,7 +249840,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -249624,7 +249863,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -249647,8 +249886,8 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (17 ms) -58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (1247 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (15 ms) +58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (784 ms total) 58: 58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -249675,7 +249914,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249700,7 +249939,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249725,7 +249964,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249750,7 +249989,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249800,7 +250039,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249825,7 +250064,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (26 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249850,7 +250089,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249875,7 +250114,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (29 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (31 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249900,7 +250139,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (30 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249925,7 +250164,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (30 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (31 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249950,7 +250189,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (30 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -249996,7 +250235,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (37 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250042,7 +250281,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (36 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250067,7 +250306,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250092,7 +250331,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250117,7 +250356,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250142,7 +250381,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250165,7 +250404,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250211,7 +250450,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250234,7 +250473,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250280,7 +250519,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250303,7 +250542,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250326,7 +250565,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250351,7 +250590,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (41 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (43 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250401,7 +250640,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (40 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (41 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250426,7 +250665,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (40 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (41 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250451,7 +250690,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250476,7 +250715,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (36 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250501,7 +250740,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (36 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250526,7 +250765,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (42 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -250549,7 +250788,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (21 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (26 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -250572,7 +250811,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -250595,7 +250834,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (21 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -250643,7 +250882,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (127 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250668,7 +250907,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (32 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250693,7 +250932,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (54 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250718,7 +250957,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (50 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250768,7 +251007,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (86 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250793,7 +251032,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250818,7 +251057,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (21 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250843,7 +251082,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (21 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (98 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250868,7 +251107,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250893,7 +251132,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250918,7 +251157,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (31 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250943,7 +251182,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (53 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250968,7 +251207,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (26 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250993,7 +251232,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (64 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251018,7 +251257,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (103 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251043,7 +251282,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251068,7 +251307,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251093,7 +251332,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251118,7 +251357,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251143,7 +251382,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (71 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (147 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251168,7 +251407,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (74 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (150 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251193,7 +251432,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (72 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (93 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251218,7 +251457,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (73 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (194 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251243,7 +251482,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251268,7 +251507,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (117 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251293,7 +251532,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251318,7 +251557,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251343,7 +251582,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (21 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251368,7 +251607,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251393,7 +251632,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251418,7 +251657,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251443,7 +251682,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251468,7 +251707,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (120 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251493,7 +251732,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251518,7 +251757,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251543,7 +251782,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (224 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251568,7 +251807,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251593,7 +251832,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (29 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251618,8 +251857,8 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (27 ms) -58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (2044 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (30 ms) +58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (3269 ms total) 58: 58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -251644,7 +251883,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (59 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (64 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -251667,7 +251906,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (59 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (99 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -251713,7 +251952,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (96 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (60 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -251736,7 +251975,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (40 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -251759,7 +251998,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -251782,7 +252021,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -251805,7 +252044,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -251828,7 +252067,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -251851,7 +252090,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (30 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -251874,7 +252113,7 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -251897,8 +252136,8 @@ 58: Biopolymers 22 (1983) pp. 2577-2637 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (35 ms) -58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (535 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (15 ms) +58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (436 ms total) 58: 58: [----------] 3 tests from GyrateTests/GyrateModuleTest 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -251906,20 +252145,20 @@ 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (9 ms) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (6 ms) 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (6 ms) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (5 ms) 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (6 ms) -58: [----------] 3 tests from GyrateTests/GyrateModuleTest (22 ms total) +58: [----------] 3 tests from GyrateTests/GyrateModuleTest (18 ms total) 58: 58: [----------] 6 tests from HBondTests/HbondModuleTest 58: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -251935,14 +252174,14 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/1 (11 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/1 (12 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/2 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/2 (76 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/2 (69 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/3 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -251950,22 +252189,22 @@ 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 58: Merging hbonds with Acceptor and Donor swapped -58: [ OK ] HBondTests/HbondModuleTest.Works/3 (74 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/3 (71 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/4 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/4 (67 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/4 (66 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/5 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/5 (62 ms) -58: [----------] 6 tests from HBondTests/HbondModuleTest (342 ms total) +58: [ OK ] HBondTests/HbondModuleTest.Works/5 (68 ms) +58: [----------] 6 tests from HBondTests/HbondModuleTest (345 ms total) 58: 58: [----------] 4 tests from MoleculeTests/ScatteringModule 58: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -251990,7 +252229,7 @@ 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (9 ms) +58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (11 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -252020,7 +252259,7 @@ 58: Acta Cryst. A 24 (1968) pp. 321 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (273 ms) +58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (363 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -252043,7 +252282,7 @@ 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (9 ms) +58: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (11 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -252073,13 +252312,13 @@ 58: Acta Cryst. A 24 (1968) pp. 321 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (70 ms) -58: [----------] 4 tests from MoleculeTests/ScatteringModule (366 ms total) +58: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (83 ms) +58: [----------] 4 tests from MoleculeTests/ScatteringModule (472 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 386 tests from 24 test suites ran. (18231 ms total) +58: [==========] 386 tests from 24 test suites ran. (10643 ms total) 58: [ PASSED ] 386 tests. -58/89 Test #58: TrajectoryAnalysisUnitTests .................. Passed 19.04 sec +58/89 Test #58: TrajectoryAnalysisUnitTests .................. Passed 11.19 sec test 59 Start 59: EnergyAnalysisUnitTests @@ -252104,8 +252343,8 @@ 59: 59: 59: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -59: [ OK ] DhdlTest.ExtractDhdl (17 ms) -59: [----------] 1 test from DhdlTest (21 ms total) +59: [ OK ] DhdlTest.ExtractDhdl (11 ms) +59: [----------] 1 test from DhdlTest (12 ms total) 59: 59: [----------] 1 test from OriresTest 59: [ RUN ] OriresTest.ExtractOrires @@ -252116,8 +252355,8 @@ 59: End your selection with 0 59: Selecting all 7 orientation restraints 59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -59: [ OK ] OriresTest.ExtractOrires (25 ms) -59: [----------] 1 test from OriresTest (25 ms total) +59: [ OK ] OriresTest.ExtractOrires (9 ms) +59: [----------] 1 test from OriresTest (9 ms total) 59: 59: [----------] 5 tests from EnergyTest 59: [ RUN ] EnergyTest.ExtractEnergy @@ -252148,7 +252387,7 @@ 59: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 59: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 59: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -59: [ OK ] EnergyTest.ExtractEnergy (4 ms) +59: [ OK ] EnergyTest.ExtractEnergy (2 ms) 59: [ RUN ] EnergyTest.ExtractEnergyByNumber 59: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: @@ -252177,7 +252416,7 @@ 59: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 59: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 59: Pres. DC -268.49 3 8.52175 13.2804 (bar) -59: [ OK ] EnergyTest.ExtractEnergyByNumber (5 ms) +59: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) 59: [ RUN ] EnergyTest.ExtractEnergyMixed 59: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: @@ -252207,7 +252446,7 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 59: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -59: [ OK ] EnergyTest.ExtractEnergyMixed (4 ms) +59: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) 59: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 59: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 59: @@ -252234,7 +252473,7 @@ 59: Energy Average Err.Est. RMSD Tot-Drift 59: ------------------------------------------------------------------------------- 59: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -59: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (2 ms) +59: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) 59: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 59: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 59: @@ -252263,7 +252502,7 @@ 59: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 59: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 59: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -59: [----------] 5 tests from EnergyTest (20 ms total) +59: [----------] 5 tests from EnergyTest (10 ms total) 59: 59: [----------] 2 tests from ViscosityTest 59: [ RUN ] ViscosityTest.EinsteinViscosity @@ -252289,7 +252528,7 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -59: [ OK ] ViscosityTest.EinsteinViscosity (296 ms) +59: [ OK ] ViscosityTest.EinsteinViscosity (154 ms) 59: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 59: Opened /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -252313,13 +252552,13 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -59: [ OK ] ViscosityTest.EinsteinViscosityIntegral (330 ms) -59: [----------] 2 tests from ViscosityTest (626 ms total) +59: [ OK ] ViscosityTest.EinsteinViscosityIntegral (126 ms) +59: [----------] 2 tests from ViscosityTest (280 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 11 tests from 5 test suites ran. (695 ms total) +59: [==========] 11 tests from 5 test suites ran. (312 ms total) 59: [ PASSED ] 11 tests. -59/89 Test #59: EnergyAnalysisUnitTests ...................... Passed 1.38 sec +59/89 Test #59: EnergyAnalysisUnitTests ...................... Passed 0.84 sec test 60 Start 60: ToolUnitTests @@ -252359,7 +252598,7 @@ 60: 60: 60: There were 4 NOTEs -60: Setting the LD random seed to -2789633 +60: Setting the LD random seed to 939514806 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -252387,7 +252626,7 @@ 60: comm-mode = Linear 60: nstcomm = 100 60: bd-fric = 0 -60: ld-seed = -2789633 +60: ld-seed = 939514806 60: emtol = 10 60: emstep = 0.01 60: niter = 20 @@ -255288,12 +255527,12 @@ 60: Compressed X: 156 (total 156 atoms) 60: Or. Res. Fit: 156 (total 156 atoms) 60: QMMM : 156 (total 156 atoms) -60: [ OK ] DumpTest.WorksWithTpr (44 ms) +60: [ OK ] DumpTest.WorksWithTpr (56 ms) 60: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 60: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) -60: [----------] 2 tests from DumpTest (45 ms total) +60: [----------] 2 tests from DumpTest (57 ms total) 60: 60: [----------] 3 tests from HelpwritingTest 60: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -255302,7 +255541,7 @@ 60: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 60: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 60: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -60: [----------] 3 tests from HelpwritingTest (1 ms total) +60: [----------] 3 tests from HelpwritingTest (0 ms total) 60: 60: [----------] 5 tests from GmxMakeNdx 60: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -255332,7 +255571,7 @@ 60: 'ri': residue index 60: 60: > -60: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (11 ms) +60: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) 60: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 60: Going to read 1 old index file(s) 60: Deducing 22 atoms in the system from indices in the index file @@ -255366,7 +255605,7 @@ 60: Merged two groups with OR: 22 10 -> 22 60: 60: > -60: [ OK ] GmxMakeNdx.HandlesNoStructureInput (9 ms) +60: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 60: [ RUN ] GmxMakeNdx.HandlesNotProtein 60: Going to read 1 old index file(s) 60: Deducing 6 atoms in the system from indices in the index file @@ -255381,7 +255620,7 @@ 60: 'ri': residue index 60: 60: > -60: [ OK ] GmxMakeNdx.HandlesNotProtein (41 ms) +60: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) 60: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 60: Going to read 1 old index file(s) 60: Deducing 22 atoms in the system from indices in the index file @@ -255416,7 +255655,7 @@ 60: Group is empty 60: 60: > -60: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) +60: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (1 ms) 60: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 60: Going to read 1 old index file(s) 60: Deducing 6 atoms in the system from indices in the index file @@ -255434,8 +255673,8 @@ 60: Removed group 0 'System' 60: 60: > -60: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (88 ms) -60: [----------] 5 tests from GmxMakeNdx (161 ms total) +60: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) +60: [----------] 5 tests from GmxMakeNdx (6 ms total) 60: 60: [----------] 4 tests from ReportMethodsTest 60: @@ -255468,7 +255707,7 @@ 60: 60: 60: There were 4 NOTEs -60: Setting the LD random seed to -941391973 +60: Setting the LD random seed to -10433 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -255500,7 +255739,7 @@ 60: with a cut-off of 1 nm. 60: A single cut-off of 1.1 nm was used for Van der Waals interactions. 60: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -60: [----------] 4 tests from ReportMethodsTest (7 ms total) +60: [----------] 4 tests from ReportMethodsTest (1 ms total) 60: 60: [----------] 4 tests from ConvertTprTest 60: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -255539,7 +255778,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -60: Setting the LD random seed to -67272833 +60: Setting the LD random seed to -608240833 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -255587,7 +255826,7 @@ 60: Run end step 200000 60: Run end time 200 ps 60: -60: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (1058 ms) +60: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (409 ms) 60: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -255622,7 +255861,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -60: Setting the LD random seed to 804994399 +60: Setting the LD random seed to 2147450038 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -255652,7 +255891,7 @@ 60: Run end step 100000 60: Run end time 100 ps 60: -60: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (598 ms) +60: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (413 ms) 60: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -255688,7 +255927,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 60: Setting nsteps to 102 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -60: Setting the LD random seed to -554177031 +60: Setting the LD random seed to 1840049855 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -255717,7 +255956,7 @@ 60: Run end step 102 60: Run end time 0.102 ps 60: -60: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (615 ms) +60: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (407 ms) 60: [ RUN ] ConvertTprTest.generateVelocitiesTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -255752,7 +255991,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -60: Setting the LD random seed to -68004869 +60: Setting the LD random seed to -1343271429 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -255764,8 +256003,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] ConvertTprTest.generateVelocitiesTest (936 ms) -60: [----------] 4 tests from ConvertTprTest (3209 ms total) +60: [ OK ] ConvertTprTest.generateVelocitiesTest (418 ms) +60: [----------] 4 tests from ConvertTprTest (1648 ms total) 60: 60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -255782,7 +256021,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (7 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -255829,7 +256068,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (5 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (1 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -255890,7 +256129,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (9 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -255904,7 +256143,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (1 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -255953,7 +256192,7 @@ 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' 60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (29 ms total) +60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (11 ms total) 60: 60: [----------] 30 tests from Works/TrjconvDumpTest 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -255965,7 +256204,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -255975,7 +256214,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (8 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -256020,7 +256259,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -256032,7 +256271,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (9 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -256045,7 +256284,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -256058,7 +256297,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -256071,7 +256310,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (9 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -256138,7 +256377,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -256152,7 +256391,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (17 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -256223,7 +256462,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (8 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -256285,7 +256524,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -256296,7 +256535,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (12 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -256319,12 +256558,12 @@ 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -60: [----------] 30 tests from Works/TrjconvDumpTest (82 ms total) +60: [----------] 30 tests from Works/TrjconvDumpTest (20 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 60 tests from 7 test suites ran. (4807 ms total) +60: [==========] 60 tests from 7 test suites ran. (2563 ms total) 60: [ PASSED ] 60 tests. -60/89 Test #60: ToolUnitTests ................................ Passed 5.74 sec +60/89 Test #60: ToolUnitTests ................................ Passed 3.11 sec test 61 Start 61: FileIOTests @@ -256335,14 +256574,14 @@ 61: [----------] Global test environment set-up. 61: [----------] 4 tests from Checkpoint 61: [ RUN ] Checkpoint.ReadingThrowsWhenValueNotPresent -61: [ OK ] Checkpoint.ReadingThrowsWhenValueNotPresent (2 ms) +61: [ OK ] Checkpoint.ReadingThrowsWhenValueNotPresent (0 ms) 61: [ RUN ] Checkpoint.ReadingDoesNotThrowWhenValuePresent 61: [ OK ] Checkpoint.ReadingDoesNotThrowWhenValuePresent (0 ms) 61: [ RUN ] Checkpoint.KvtRoundTripInt64 61: [ OK ] Checkpoint.KvtRoundTripInt64 (0 ms) 61: [ RUN ] Checkpoint.KvtRoundTripReal 61: [ OK ] Checkpoint.KvtRoundTripReal (0 ms) -61: [----------] 4 tests from Checkpoint (3 ms total) +61: [----------] 4 tests from Checkpoint (0 ms total) 61: 61: [----------] 1 test from StructureIOTest 61: [ RUN ] StructureIOTest.ReadTpsConfRetainsChainids @@ -256353,8 +256592,8 @@ 61: [ RUN ] FileMD5Test.CanComputeMD5 61: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 61: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong -61: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (5 ms) -61: [----------] 2 tests from FileMD5Test (6 ms total) +61: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) +61: [----------] 2 tests from FileMD5Test (1 ms total) 61: 61: [----------] 4 tests from FileTypeTest 61: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -256384,7 +256623,7 @@ 61: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 61: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 61: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -61: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) +61: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) 61: [----------] 4 tests from MrcDensityMap (1 ms total) 61: 61: [----------] 8 tests from MrcDensityMapHeaderTest @@ -256491,14 +256730,14 @@ 61: 61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 61: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 -61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (3 ms) +61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 61: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 61: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 61: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 -61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (3 ms) -61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (8 ms total) +61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) +61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 61: 61: [----------] 360 tests from FileTypeMatch/FileTypeTest 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -257221,23 +257460,23 @@ 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -61: [----------] 360 tests from FileTypeMatch/FileTypeTest (3 ms total) +61: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) 61: 61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 -61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (9 ms) +61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (10 ms total) +61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 413 tests from 15 test suites ran. (36 ms total) +61: [==========] 413 tests from 15 test suites ran. (9 ms total) 61: [ PASSED ] 413 tests. -61/89 Test #61: FileIOTests .................................. Passed 0.78 sec +61/89 Test #61: FileIOTests .................................. Passed 0.56 sec test 62 Start 62: SelectionUnitTests @@ -257282,7 +257521,7 @@ 62: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 62: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 62: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -62: [----------] 15 tests from IndexBlockTest (6 ms total) +62: [----------] 15 tests from IndexBlockTest (1 ms total) 62: 62: [----------] 11 tests from IndexMapTest 62: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -257307,7 +257546,7 @@ 62: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 62: [ RUN ] IndexMapTest.HandlesMultipleRequests 62: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -62: [----------] 11 tests from IndexMapTest (2 ms total) +62: [----------] 11 tests from IndexMapTest (1 ms total) 62: 62: [----------] 3 tests from IndexGroupsAndNamesTest 62: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -257320,15 +257559,15 @@ 62: 62: [----------] 15 tests from NeighborhoodSearchTest 62: [ RUN ] NeighborhoodSearchTest.SimpleSearch -62: [ OK ] NeighborhoodSearchTest.SimpleSearch (29 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearch (14 ms) 62: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -62: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (24 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (14 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchBox -62: [ OK ] NeighborhoodSearchTest.GridSearchBox (6 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -62: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (11 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (9 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -62: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (4 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 62: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox @@ -257336,7 +257575,7 @@ 62: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 62: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -62: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (33 ms) +62: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (44 ms) 62: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 62: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 62: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -257349,7 +257588,7 @@ 62: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 62: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -62: [----------] 15 tests from NeighborhoodSearchTest (123 ms total) +62: [----------] 15 tests from NeighborhoodSearchTest (97 ms total) 62: 62: [----------] 13 tests from PositionCalculationTest 62: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -257378,7 +257617,7 @@ 62: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 62: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 62: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -62: [----------] 13 tests from PositionCalculationTest (5 ms total) +62: [----------] 13 tests from PositionCalculationTest (2 ms total) 62: 62: [----------] 33 tests from SelectionCollectionTest 62: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -257447,7 +257686,7 @@ 62: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 62: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 62: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -62: [----------] 33 tests from SelectionCollectionTest (19 ms total) +62: [----------] 33 tests from SelectionCollectionTest (10 ms total) 62: 62: [----------] 14 tests from SelectionCollectionInteractiveTest 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -257478,7 +257717,7 @@ 62: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 62: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -62: [----------] 14 tests from SelectionCollectionInteractiveTest (8 ms total) +62: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 62: 62: [----------] 70 tests from SelectionCollectionDataTest 62: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -257514,7 +257753,7 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesResname 62: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -62: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 62: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName @@ -257540,11 +257779,11 @@ 62: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 62: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -62: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 62: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -62: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 62: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections @@ -257584,13 +257823,13 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 62: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -62: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -62: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -62: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -62: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 62: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier @@ -257616,12 +257855,12 @@ 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (2 ms) +62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 62: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (1 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (2 ms) -62: [----------] 70 tests from SelectionCollectionDataTest (93 ms total) +62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) +62: [----------] 70 tests from SelectionCollectionDataTest (51 ms total) 62: 62: [----------] 17 tests from SelectionOptionTest 62: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -257658,7 +257897,7 @@ 62: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 62: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -62: [----------] 17 tests from SelectionOptionTest (11 ms total) +62: [----------] 17 tests from SelectionOptionTest (4 ms total) 62: 62: [----------] 9 tests from SelectionFileOptionTest 62: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -257682,9 +257921,9 @@ 62: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 201 tests from 11 test suites ran. (280 ms total) +62: [==========] 201 tests from 11 test suites ran. (175 ms total) 62: [ PASSED ] 201 tests. -62/89 Test #62: SelectionUnitTests ........................... Passed 0.92 sec +62/89 Test #62: SelectionUnitTests ........................... Passed 1.26 sec test 63 Start 63: MdrunOutputTests @@ -257695,8 +257934,8 @@ 63: [----------] Global test environment set-up. 63: [----------] 1 test from MdrunTest 63: [ RUN ] MdrunTest.WritesHelp -63: [ OK ] MdrunTest.WritesHelp (75 ms) -63: [----------] 1 test from MdrunTest (75 ms total) +63: [ OK ] MdrunTest.WritesHelp (46 ms) +63: [----------] 1 test from MdrunTest (46 ms total) 63: 63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -257716,7 +257955,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -257729,7 +257968,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -604311570 +63: Setting the LD random seed to -1225302027 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -257750,9 +257989,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 198.7 +63: Time: 1.892 0.946 200.0 63: (ns/day) (hour/ns) -63: Performance: 10.933 2.195 +63: Performance: 0.183 131.386 63: Reading frame 0 time 0.000 63: # Atoms 6 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -257767,7 +258006,7 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (44 ms) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (970 ms) 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -257785,7 +258024,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -257798,7 +258037,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -2022343149 +63: Setting the LD random seed to -5242919 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -257819,9 +258058,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.8 +63: Time: 0.043 0.022 199.3 63: (ns/day) (hour/ns) -63: Performance: 22.096 1.086 +63: Performance: 7.919 3.031 63: Reading frame 0 time 0.000 63: # Atoms 6 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -257836,7 +258075,7 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (28 ms) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (29 ms) 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -257854,7 +258093,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -257867,7 +258106,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -277087297 +63: Setting the LD random seed to -573574977 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -257888,9 +258127,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.1 +63: Time: 0.034 0.017 199.2 63: (ns/day) (hour/ns) -63: Performance: 12.133 1.978 +63: Performance: 10.062 2.385 63: Reading frame 0 time 0.000 63: # Atoms 3 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -257905,8 +258144,8 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (28 ms) -63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (100 ms total) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (24 ms) +63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (1024 ms total) 63: 63: [----------] 2 tests from Argon12/OutputFiles 63: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -257928,7 +258167,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -257958,10 +258197,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.023 199.4 +63: Time: 0.043 0.021 199.7 63: (ns/day) (hour/ns) -63: Performance: 62.530 0.384 -63: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (32 ms) +63: Performance: 68.394 0.351 +63: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (30 ms) 63: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -257981,7 +258220,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -258011,11 +258250,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 198.7 +63: Time: 0.043 0.022 199.7 63: (ns/day) (hour/ns) -63: Performance: 84.469 0.284 -63: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (53 ms) -63: [----------] 2 tests from Argon12/OutputFiles (86 ms total) +63: Performance: 67.619 0.355 +63: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (27 ms) +63: [----------] 2 tests from Argon12/OutputFiles (58 ms total) 63: 63: [----------] 3 tests from MdrunCanWrite/Trajectories 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -258028,7 +258267,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -258042,7 +258281,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -139070243 +63: Setting the LD random seed to -25169045 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -258063,10 +258302,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.029 199.1 +63: Time: 0.035 0.017 200.0 63: (ns/day) (hour/ns) -63: Performance: 21.003 1.143 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (37 ms) +63: Performance: 34.612 0.693 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (26 ms) 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -258077,7 +258316,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -258091,7 +258330,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -5782034 +63: Setting the LD random seed to -1146376235 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -258112,10 +258351,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.020 199.3 +63: Time: 0.038 0.019 199.1 63: (ns/day) (hour/ns) -63: Performance: 29.705 0.808 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (70 ms) +63: Performance: 32.004 0.750 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (27 ms) 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -258126,7 +258365,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -258140,7 +258379,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -270540897 +63: Setting the LD random seed to -58916899 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -258161,11 +258400,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.1 +63: Time: 0.031 0.016 198.5 63: (ns/day) (hour/ns) -63: Performance: 45.712 0.525 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (30 ms) -63: [----------] 3 tests from MdrunCanWrite/Trajectories (138 ms total) +63: Performance: 38.449 0.624 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (24 ms) +63: [----------] 3 tests from MdrunCanWrite/Trajectories (78 ms total) 63: 63: [----------] 3 tests from MdrunCanWrite/NptTrajectories 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -258178,7 +258417,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -258192,7 +258431,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -2080375365 +63: Setting the LD random seed to -2827014 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -258213,10 +258452,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 198.2 +63: Time: 0.027 0.013 198.2 63: (ns/day) (hour/ns) -63: Performance: 36.756 0.653 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (25 ms) +63: Performance: 19.330 1.242 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (23 ms) 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 63: 63: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -258235,7 +258474,7 @@ 63: There was 1 NOTE 63: 63: There was 1 WARNING -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -258249,7 +258488,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1010368643 +63: Setting the LD random seed to 2101338089 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -258270,10 +258509,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.1 +63: Time: 0.031 0.016 199.2 63: (ns/day) (hour/ns) -63: Performance: 17.342 1.384 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (36 ms) +63: Performance: 16.549 1.450 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (25 ms) 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -258284,7 +258523,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -258298,7 +258537,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -302583960 +63: Setting the LD random seed to -842670594 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -258319,16 +258558,16 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.3 +63: Time: 0.029 0.014 200.0 63: (ns/day) (hour/ns) -63: Performance: 10.717 2.239 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (76 ms) -63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (149 ms total) +63: Performance: 18.166 1.321 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (23 ms) +63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (73 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (790 ms total) +63: [==========] 12 tests from 5 test suites ran. (1526 ms total) 63: [ PASSED ] 12 tests. -63/89 Test #63: MdrunOutputTests ............................. Passed 1.41 sec +63/89 Test #63: MdrunOutputTests ............................. Passed 2.48 sec test 64 Start 64: MdrunModulesTests @@ -258341,7 +258580,7 @@ 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -258366,18 +258605,18 @@ 64: Maximum force = 4.5099883e+03 on atom 3 64: Norm of force = 1.6816849e+03 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2108674015 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -23109857 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (14 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (9 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -258402,20 +258641,20 @@ 64: Maximum force = 7.3954834e+03 on atom 2 64: Norm of force = 2.7825089e+03 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2145640127 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -42467841 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (128 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (8 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Overriding nsteps with value passed on the command line: 4 steps 64: @@ -258442,20 +258681,20 @@ 64: Maximum force = 7.4724790e+03 on atom 2 64: Norm of force = 2.7758003e+03 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1539298530 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -121708366 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (85 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (7 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -258480,18 +258719,18 @@ 64: Maximum force = 4.5099883e+03 on atom 3 64: Norm of force = 1.6816849e+03 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -56647978 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1576792895 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (22 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (7 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -258516,14 +258755,14 @@ 64: Maximum force = 6.7827656e+03 on atom 2 64: Norm of force = 1.9608866e+03 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1343226017 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1095541347 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (20 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (7 ms) 64: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 64: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 64: [ RUN ] DensityFittingTest.CheckpointWorks @@ -258540,7 +258779,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -258553,7 +258792,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'Argon' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -269265922 +64: Setting the LD random seed to -149198849 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: @@ -258572,10 +258811,10 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.489 0.245 199.9 +64: Time: 0.128 0.064 199.9 64: (ns/day) (hour/ns) -64: Performance: 1.060 22.651 -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Performance: 4.048 5.929 +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 64: Can not increase nstlist because an NVE ensemble is used @@ -258593,16 +258832,13 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 30 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.054 0.027 199.5 +64: Time: 0.030 0.015 199.1 64: (ns/day) (hour/ns) -64: Performance: 15.884 1.511 +64: Performance: 28.756 0.835 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (339 ms) -64: [----------] 9 tests from DensityFittingTest (614 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (89 ms) +64: [----------] 9 tests from DensityFittingTest (130 ms total) 64: 64: [----------] 4 tests from MimicTest 64: [ RUN ] MimicTest.OneQuantumMol @@ -258627,7 +258863,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -258643,15 +258879,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 19 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 184.8 +64: Time: 0.001 0.000 178.3 64: (ns/day) (hour/ns) -64: Performance: 184.515 0.130 +64: Performance: 297.771 0.081 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1597079375 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -10352641 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -258660,7 +258896,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.OneQuantumMol (13 ms) +64: [ OK ] MimicTest.OneQuantumMol (7 ms) 64: [ RUN ] MimicTest.AllQuantumMol 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -258683,7 +258919,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -258699,15 +258935,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 13 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 188.5 +64: Time: 0.000 0.000 131.2 64: (ns/day) (hour/ns) -64: Performance: 184.703 0.130 +64: Performance: 263.939 0.091 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1696661585 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1006427647 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -258716,7 +258952,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.AllQuantumMol (23 ms) +64: [ OK ] MimicTest.AllQuantumMol (7 ms) 64: [ RUN ] MimicTest.TwoQuantumMol 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -258739,7 +258975,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -258755,12 +258991,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: +64: NOTE: 16 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 189.1 +64: Time: 0.000 0.000 185.3 64: (ns/day) (hour/ns) -64: Performance: 206.254 0.116 +64: Performance: 325.888 0.074 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -12583169 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2109389823 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -258769,7 +259008,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.TwoQuantumMol (12 ms) +64: [ OK ] MimicTest.TwoQuantumMol (7 ms) 64: [ RUN ] MimicTest.BondCuts 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -258792,7 +259031,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -258808,15 +259047,15 @@ 64: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 13 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.1 +64: Time: 0.001 0.001 193.0 64: (ns/day) (hour/ns) -64: Performance: 136.802 0.175 +64: Performance: 143.010 0.168 64: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -335544454 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1476544529 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -258833,8 +259072,8 @@ 64: Note that mdrun will redetermine rlist based on the actual pair-list setup 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.BondCuts (37 ms) -64: [----------] 4 tests from MimicTest (94 ms total) +64: [ OK ] MimicTest.BondCuts (18 ms) +64: [----------] 4 tests from MimicTest (41 ms total) 64: 64: [----------] 2 tests from WithIntegrator/ImdTest 64: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -258856,7 +259095,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Changing nstlist from 10 to 25, rlist from 1.073 to 1.238 64: @@ -258873,11 +259112,11 @@ 64: IMD: Pulling from IMD remote is enabled (-imdpull). 64: IMD: Setting port for connection requests to 0. 64: IMD: Setting up incoming socket. -64: IMD: Listening for IMD connection on port 47695. +64: IMD: Listening for IMD connection on port 48605. 64: IMD: -imdwait not set, starting simulation. 64: starting mdrun 'Glycine' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -724041730 +64: Setting the LD random seed to -276865130 64: 64: Generated 20503 of the 20503 non-bonded parameter combinations 64: @@ -258898,10 +259137,10 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.015 0.008 198.3 +64: Time: 0.075 0.038 199.5 64: (ns/day) (hour/ns) -64: Performance: 67.283 0.357 -64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (128 ms) +64: Performance: 13.814 1.737 +64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (150 ms) 64: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -258920,7 +259159,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -258935,7 +259174,7 @@ 64: IMD: Pulling from IMD remote is enabled (-imdpull). 64: IMD: Setting port for connection requests to 0. 64: IMD: Setting up incoming socket. -64: IMD: Listening for IMD connection on port 34295. +64: IMD: Listening for IMD connection on port 40139. 64: IMD: -imdwait not set, starting simulation. 64: 64: Steepest Descents: @@ -258951,7 +259190,7 @@ 64: Potential Energy = 1.1977064e+03 64: Maximum force = 1.7794877e+04 on atom 9 64: Norm of force = 7.8732901e+03 -64: Setting the LD random seed to -17197057 +64: Setting the LD random seed to -1074079816 64: 64: Generated 20503 of the 20503 non-bonded parameter combinations 64: @@ -258960,13 +259199,13 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (227 ms) -64: [----------] 2 tests from WithIntegrator/ImdTest (356 ms total) +64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (113 ms) +64: [----------] 2 tests from WithIntegrator/ImdTest (264 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 15 tests from 3 test suites ran. (1256 ms total) +64: [==========] 15 tests from 3 test suites ran. (646 ms total) 64: [ PASSED ] 15 tests. -64/89 Test #64: MdrunModulesTests ............................ Passed 1.87 sec +64/89 Test #64: MdrunModulesTests ............................ Passed 1.19 sec test 65 Start 65: MdrunIOTests @@ -258997,7 +259236,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -1343094793 +65: Setting the LD random seed to -402960521 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -259042,7 +259281,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -67156485 +65: Setting the LD random seed to -47491077 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -259059,7 +259298,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) +65: [ OK ] GromppTest.SimulatedAnnealingWorks (4 ms) 65: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -259093,7 +259332,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to 1706893245 +65: Setting the LD random seed to 1874419695 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -259110,7 +259349,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (11 ms) +65: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (4 ms) 65: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 65: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 65: [ RUN ] GromppTest.HandlesMaxwarn @@ -259136,7 +259375,7 @@ 65: There were 2 NOTEs 65: 65: There was 1 WARNING -65: Setting the LD random seed to -287390977 +65: Setting the LD random seed to -273748613 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -259153,7 +259392,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.HandlesMaxwarn (7 ms) +65: [ OK ] GromppTest.HandlesMaxwarn (4 ms) 65: [ RUN ] GromppTest.MaxwarnShouldBePositive 65: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 65: [ RUN ] GromppTest.ValidTransformationCoord @@ -259184,7 +259423,7 @@ 65: 2 3 2 0.613 nm 0.000 nm 65: 65: There were 3 NOTEs -65: Setting the LD random seed to 2147483337 +65: Setting the LD random seed to -1073742101 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -259201,7 +259440,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.ValidTransformationCoord (8 ms) +65: [ OK ] GromppTest.ValidTransformationCoord (5 ms) 65: [ RUN ] GromppTest.InvalidTransformationCoord 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -259227,7 +259466,7 @@ 65: 1 3 5 65: 2 3 2 0.613 nm 0.000 nm 65: 1 3 5 -65: 2 3 2 Setting the LD random seed to 981457719 +65: 2 3 2 Setting the LD random seed to 2080329655 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -259242,10 +259481,10 @@ 65: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 65: 65: Note that mdrun will redetermine rlist based on the actual pair-list setup -65: [ OK ] GromppTest.InvalidTransformationCoord (77 ms) +65: [ OK ] GromppTest.InvalidTransformationCoord (5 ms) 65: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 65: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -65: [----------] 9 tests from GromppTest (116 ms total) +65: [----------] 9 tests from GromppTest (33 ms total) 65: 65: [----------] 6 tests from MdrunTerminationTest 65: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -259259,7 +259498,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259273,7 +259512,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -285868065 +65: Setting the LD random seed to -753143346 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -259294,12 +259533,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.095 0.048 198.7 +65: Time: 0.038 0.019 197.7 65: (ns/day) (hour/ns) -65: Performance: 5.422 4.426 +65: Performance: 13.524 1.775 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259333,14 +259572,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 17 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.296 0.148 199.9 +65: Time: 0.019 0.010 197.9 65: (ns/day) (hour/ns) -65: Performance: 1.750 13.713 -65: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (264 ms) +65: Performance: 26.969 0.890 +65: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (42 ms) 65: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -259352,7 +259588,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 1, rlist from 1.032 to 1 65: @@ -259367,8 +259603,8 @@ 65: starting mdrun 'spc2' 65: 100 steps, 0.1 ps. 65: -65: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps -65: Setting the LD random seed to -16919813 +65: Step 7: Run time exceeded 0.000 hours, will terminate the run within 200 steps +65: Setting the LD random seed to -17828483 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -259386,16 +259622,15 @@ 65: 65: This run will generate roughly 0 Mb of data 65: -65: NOTE: 23 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.193 0.096 199.8 +65: Time: 0.040 0.020 199.6 65: (ns/day) (hour/ns) -65: Performance: 1.792 13.390 +65: Performance: 431.903 0.056 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Setting nsteps to 102 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259408,7 +259643,7 @@ 65: This can lead to significant performance degradation. 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' -65: 102 steps, 0.1 ps (continuing from step 1, 0.0 ps). +65: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 65: Input file: 65: Run start step 0 65: Run start time 0 ps @@ -259430,10 +259665,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 198.0 +65: Time: 0.012 0.006 197.8 65: (ns/day) (hour/ns) -65: Performance: 978.597 0.025 -65: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (161 ms) +65: Performance: 43.000 0.558 +65: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (39 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -259445,7 +259680,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259459,7 +259694,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to 1463762935 +65: Setting the LD random seed to -270046466 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -259480,12 +259715,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 198.3 +65: Time: 0.050 0.025 199.4 65: (ns/day) (hour/ns) -65: Performance: 44.576 0.538 +65: Performance: 10.256 2.340 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259520,12 +259755,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 198.5 +65: Time: 0.023 0.012 199.3 65: (ns/day) (hour/ns) -65: Performance: 32.852 0.731 +65: Performance: 22.100 1.086 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Setting nsteps to 6 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259560,12 +259795,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.054 0.027 199.6 +65: Time: 0.025 0.013 199.4 65: (ns/day) (hour/ns) -65: Performance: 9.536 2.517 +65: Performance: 20.424 1.175 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Setting nsteps to 8 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259599,14 +259834,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.023 199.3 +65: Time: 0.034 0.017 199.3 65: (ns/day) (hour/ns) -65: Performance: 11.341 2.116 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 15.180 1.581 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259621,14 +259853,14 @@ 65: starting mdrun 'spc2' 65: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 65: -65: NOTE: 46 % of the run time was spent in pair search, +65: NOTE: 24 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.2 +65: Time: 0.000 0.000 199.4 65: (ns/day) (hour/ns) -65: Performance: 12.322 1.948 -65: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (147 ms) +65: Performance: 363.114 0.066 +65: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (93 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -259640,7 +259872,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259654,7 +259886,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to 2038079365 +65: Setting the LD random seed to -67387441 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -259675,12 +259907,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.0 +65: Time: 0.035 0.018 199.1 65: (ns/day) (hour/ns) -65: Performance: 28.727 0.835 +65: Performance: 14.666 1.636 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259715,10 +259947,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.0 +65: Time: 0.027 0.014 199.1 65: (ns/day) (hour/ns) -65: Performance: 47.111 0.509 -65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (29 ms) +65: Performance: 31.835 0.754 +65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (44 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -259730,7 +259962,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259744,7 +259976,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -693108999 +65: Setting the LD random seed to -201852105 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -259765,9 +259997,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.029 0.015 199.1 +65: Time: 0.033 0.016 199.5 65: (ns/day) (hour/ns) -65: Performance: 17.855 1.344 +65: Performance: 15.831 1.516 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Setting nsteps to 4 65: Input file: @@ -259787,7 +260019,7 @@ 65: Run end step 4 65: Run end time 0.004 ps 65: -65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (35 ms) +65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (26 ms) 65: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -259799,7 +260031,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259813,7 +260045,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -2244689 +65: Setting the LD random seed to -546178050 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -259833,16 +260065,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 42 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.056 0.028 199.4 +65: Time: 0.026 0.013 200.0 65: (ns/day) (hour/ns) -65: Performance: 9.158 2.621 +65: Performance: 19.856 1.209 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -259877,11 +260106,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.4 +65: Time: 0.024 0.012 199.4 65: (ns/day) (hour/ns) -65: Performance: 28.752 0.835 -65: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (58 ms) -65: [----------] 6 tests from MdrunTerminationTest (700 ms total) +65: Performance: 21.498 1.116 +65: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (38 ms) +65: [----------] 6 tests from MdrunTerminationTest (284 ms total) 65: 65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 65: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -259911,7 +260140,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -259943,13 +260172,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.015 199.2 +65: Time: 0.033 0.016 199.2 65: (ns/day) (hour/ns) -65: Performance: 95.097 0.252 +65: Performance: 89.547 0.268 65: trr version: GMX_trn_file (single precision) 65: 65: -65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (25 ms) +65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (24 ms) 65: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -259977,7 +260206,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260009,13 +260238,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.033 0.017 199.5 +65: Time: 0.043 0.022 199.6 65: (ns/day) (hour/ns) -65: Performance: 88.186 0.272 +65: Performance: 67.869 0.354 65: 65: -65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (32 ms) -65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (57 ms total) +65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (29 ms) +65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (54 ms total) 65: 65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -260055,7 +260284,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260098,10 +260327,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.037 0.018 199.3 +65: Time: 0.045 0.022 199.6 65: (ns/day) (hour/ns) -65: Performance: 79.942 0.300 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 65.581 0.366 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260118,10 +260347,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.010 199.1 +65: Time: 0.046 0.023 198.9 65: (ns/day) (hour/ns) -65: Performance: 74.728 0.321 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 33.469 0.717 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260138,13 +260367,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.037 0.018 199.1 +65: Time: 0.045 0.023 199.5 65: (ns/day) (hour/ns) -65: Performance: 42.312 0.567 +65: Performance: 34.120 0.703 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (92 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (87 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -260182,7 +260411,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260225,10 +260454,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.025 199.5 +65: Time: 0.057 0.029 199.1 65: (ns/day) (hour/ns) -65: Performance: 57.968 0.414 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 51.468 0.466 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260245,10 +260474,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.039 0.020 199.2 +65: Time: 0.042 0.021 199.9 65: (ns/day) (hour/ns) -65: Performance: 39.677 0.605 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 37.353 0.643 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260265,13 +260494,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.039 0.020 199.4 +65: Time: 0.031 0.015 199.5 65: (ns/day) (hour/ns) -65: Performance: 39.565 0.607 +65: Performance: 50.864 0.472 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (109 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (83 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -260309,7 +260538,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260352,10 +260581,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.025 199.7 +65: Time: 0.041 0.020 200.0 65: (ns/day) (hour/ns) -65: Performance: 59.004 0.407 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 72.174 0.333 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260372,10 +260601,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.043 0.022 199.6 +65: Time: 0.031 0.015 199.4 65: (ns/day) (hour/ns) -65: Performance: 35.894 0.669 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 50.401 0.476 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260392,13 +260621,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.040 0.020 199.5 +65: Time: 0.047 0.024 199.2 65: (ns/day) (hour/ns) -65: Performance: 38.484 0.624 +65: Performance: 33.028 0.727 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (84 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (79 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -260436,7 +260665,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260479,10 +260708,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.013 199.5 +65: Time: 0.038 0.019 200.0 65: (ns/day) (hour/ns) -65: Performance: 117.137 0.205 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 77.058 0.311 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260499,10 +260728,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.027 0.014 199.6 +65: Time: 0.046 0.023 199.6 65: (ns/day) (hour/ns) -65: Performance: 56.897 0.422 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 33.993 0.706 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -260519,13 +260748,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.045 0.023 199.5 +65: Time: 0.039 0.019 199.2 65: (ns/day) (hour/ns) -65: Performance: 34.531 0.695 +65: Performance: 39.907 0.601 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (74 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (79 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -260553,7 +260782,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -260595,10 +260824,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.019 199.5 +65: Time: 0.046 0.023 199.7 65: (ns/day) (hour/ns) -65: Performance: 77.654 0.309 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 64.085 0.375 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -260614,10 +260843,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 198.6 +65: Time: 0.038 0.019 199.3 65: (ns/day) (hour/ns) -65: Performance: 86.629 0.277 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 41.174 0.583 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -260633,13 +260862,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.011 199.0 +65: Time: 0.029 0.014 199.5 65: (ns/day) (hour/ns) -65: Performance: 72.218 0.332 +65: Performance: 54.398 0.441 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (75 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (73 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -260667,7 +260896,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -260711,10 +260940,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.037 0.019 199.4 +65: Time: 0.029 0.015 199.5 65: (ns/day) (hour/ns) -65: Performance: 79.278 0.303 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 100.057 0.240 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -260732,10 +260961,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.032 0.016 199.4 +65: Time: 0.031 0.015 199.2 65: (ns/day) (hour/ns) -65: Performance: 47.953 0.500 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 50.728 0.473 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -260753,13 +260982,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.012 0.006 198.8 +65: Time: 0.047 0.023 199.8 65: (ns/day) (hour/ns) -65: Performance: 123.917 0.194 +65: Performance: 33.118 0.725 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (65 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (72 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -260787,7 +261016,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -260829,10 +261058,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.011 198.6 +65: Time: 0.043 0.022 199.9 65: (ns/day) (hour/ns) -65: Performance: 128.175 0.187 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 67.493 0.356 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -260847,14 +261076,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 22 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.113 0.057 199.8 +65: Time: 0.042 0.021 199.4 65: (ns/day) (hour/ns) -65: Performance: 13.693 1.753 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 36.517 0.657 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -260870,13 +261096,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.011 198.9 +65: Time: 0.055 0.028 199.4 65: (ns/day) (hour/ns) -65: Performance: 67.843 0.354 +65: Performance: 28.083 0.855 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (122 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (89 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -260904,7 +261130,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -260948,10 +261174,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.016 199.5 +65: Time: 0.041 0.021 198.5 65: (ns/day) (hour/ns) -65: Performance: 93.021 0.258 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 70.425 0.341 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -260969,10 +261195,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.012 199.3 +65: Time: 0.042 0.021 198.6 65: (ns/day) (hour/ns) -65: Performance: 66.927 0.359 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 37.019 0.648 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -260990,13 +261216,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.032 0.016 199.2 +65: Time: 0.042 0.021 199.7 65: (ns/day) (hour/ns) -65: Performance: 47.922 0.501 +65: Performance: 37.405 0.642 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (86 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (80 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -261050,7 +261276,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261097,10 +261323,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.035 0.018 199.3 +65: Time: 0.044 0.022 200.0 65: (ns/day) (hour/ns) -65: Performance: 82.660 0.290 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 66.240 0.362 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261117,10 +261343,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.022 0.011 199.1 +65: Time: 0.039 0.020 199.2 65: (ns/day) (hour/ns) -65: Performance: 69.296 0.346 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 39.433 0.609 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261137,13 +261363,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.019 0.009 198.9 +65: Time: 0.035 0.018 199.0 65: (ns/day) (hour/ns) -65: Performance: 82.407 0.291 +65: Performance: 43.874 0.547 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (65 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (76 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -261197,7 +261423,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261244,10 +261470,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.015 199.2 +65: Time: 0.046 0.023 198.7 65: (ns/day) (hour/ns) -65: Performance: 95.118 0.252 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 63.681 0.377 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261264,10 +261490,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.024 0.012 199.1 +65: Time: 0.049 0.025 199.4 65: (ns/day) (hour/ns) -65: Performance: 65.630 0.366 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 31.334 0.766 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261284,13 +261510,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.015 199.1 +65: Time: 0.033 0.017 199.0 65: (ns/day) (hour/ns) -65: Performance: 50.989 0.471 +65: Performance: 46.291 0.518 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (98 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (82 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -261344,7 +261570,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261390,14 +261616,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 14 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.058 0.029 198.8 +65: Time: 0.039 0.019 199.9 65: (ns/day) (hour/ns) -65: Performance: 50.084 0.479 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 75.619 0.317 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261414,10 +261637,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.032 0.016 199.5 +65: Time: 0.167 0.083 199.9 65: (ns/day) (hour/ns) -65: Performance: 48.569 0.494 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 9.325 2.574 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261434,13 +261657,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.024 0.012 198.7 +65: Time: 0.055 0.028 199.6 65: (ns/day) (hour/ns) -65: Performance: 64.552 0.372 +65: Performance: 28.079 0.855 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (96 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (150 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -261494,7 +261717,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261541,10 +261764,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.576 0.288 200.0 +65: Time: 0.048 0.024 199.5 65: (ns/day) (hour/ns) -65: Performance: 5.100 4.706 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 60.501 0.397 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261561,10 +261784,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.014 0.007 199.1 +65: Time: 0.042 0.021 199.5 65: (ns/day) (hour/ns) -65: Performance: 108.960 0.220 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 37.151 0.646 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -261581,13 +261804,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.029 0.014 199.3 +65: Time: 0.047 0.024 199.1 65: (ns/day) (hour/ns) -65: Performance: 53.806 0.446 +65: Performance: 32.935 0.729 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (351 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (87 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -261629,7 +261852,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -261675,10 +261898,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.028 0.014 199.3 +65: Time: 0.031 0.016 199.1 65: (ns/day) (hour/ns) -65: Performance: 104.166 0.230 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 93.318 0.257 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -261694,10 +261917,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.015 199.3 +65: Time: 0.045 0.022 199.3 65: (ns/day) (hour/ns) -65: Performance: 50.585 0.474 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 34.605 0.694 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -261713,13 +261936,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.026 0.013 199.2 +65: Time: 0.061 0.031 199.4 65: (ns/day) (hour/ns) -65: Performance: 58.649 0.409 +65: Performance: 25.396 0.945 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (77 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (89 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -261761,7 +261984,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -261809,10 +262032,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.015 199.3 +65: Time: 0.048 0.024 199.4 65: (ns/day) (hour/ns) -65: Performance: 96.647 0.248 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 61.523 0.390 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -261830,10 +262053,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.015 199.4 +65: Time: 0.039 0.019 199.3 65: (ns/day) (hour/ns) -65: Performance: 50.977 0.471 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 40.220 0.597 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -261851,13 +262074,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.042 0.021 199.5 +65: Time: 0.043 0.022 199.4 65: (ns/day) (hour/ns) -65: Performance: 36.517 0.657 +65: Performance: 35.957 0.667 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (86 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (92 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -261899,7 +262122,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -261945,10 +262168,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.022 0.011 199.2 +65: Time: 0.038 0.019 199.3 65: (ns/day) (hour/ns) -65: Performance: 134.282 0.179 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 77.049 0.311 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -261964,10 +262187,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.012 199.2 +65: Time: 0.043 0.022 199.4 65: (ns/day) (hour/ns) -65: Performance: 66.568 0.361 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 36.006 0.667 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -261983,13 +262206,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.011 0.006 198.5 +65: Time: 0.024 0.012 199.0 65: (ns/day) (hour/ns) -65: Performance: 140.098 0.171 +65: Performance: 63.687 0.377 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (66 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (70 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -262031,7 +262254,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -262079,10 +262302,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.037 0.019 199.5 +65: Time: 0.026 0.013 199.1 65: (ns/day) (hour/ns) -65: Performance: 78.805 0.305 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 113.121 0.212 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -262100,10 +262323,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.015 199.4 +65: Time: 0.033 0.017 199.2 65: (ns/day) (hour/ns) -65: Performance: 51.720 0.464 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 46.441 0.517 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -262121,13 +262344,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.078 0.039 199.7 +65: Time: 0.038 0.019 199.2 65: (ns/day) (hour/ns) -65: Performance: 19.901 1.206 +65: Performance: 40.355 0.595 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (109 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (66 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -262205,7 +262428,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262274,10 +262497,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.035 0.018 198.0 +65: Time: 0.047 0.024 199.3 65: (ns/day) (hour/ns) -65: Performance: 83.180 0.289 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 61.734 0.389 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262296,10 +262519,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.027 0.013 199.0 +65: Time: 0.039 0.020 199.1 65: (ns/day) (hour/ns) -65: Performance: 57.690 0.416 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 39.650 0.605 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262318,13 +262541,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.039 0.020 199.3 +65: Time: 0.051 0.025 199.2 65: (ns/day) (hour/ns) -65: Performance: 39.306 0.611 +65: Performance: 30.558 0.785 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (122 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (112 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -262402,7 +262625,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262471,10 +262694,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.040 0.020 199.2 +65: Time: 0.035 0.017 199.0 65: (ns/day) (hour/ns) -65: Performance: 72.593 0.331 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 84.285 0.285 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262493,10 +262716,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.027 0.014 199.0 +65: Time: 0.040 0.020 199.1 65: (ns/day) (hour/ns) -65: Performance: 57.023 0.421 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 38.394 0.625 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262515,13 +262738,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.047 0.023 199.3 +65: Time: 0.041 0.020 199.2 65: (ns/day) (hour/ns) -65: Performance: 33.263 0.722 +65: Performance: 38.012 0.631 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (129 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (101 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -262599,7 +262822,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262668,10 +262891,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.045 0.023 199.4 +65: Time: 0.036 0.018 199.1 65: (ns/day) (hour/ns) -65: Performance: 64.733 0.371 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 80.832 0.297 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262690,10 +262913,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.026 0.013 199.0 +65: Time: 0.039 0.020 199.1 65: (ns/day) (hour/ns) -65: Performance: 58.395 0.411 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 39.815 0.603 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262712,13 +262935,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.017 0.008 198.4 +65: Time: 0.034 0.017 199.0 65: (ns/day) (hour/ns) -65: Performance: 92.021 0.261 +65: Performance: 45.863 0.523 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (111 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (98 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -262796,7 +263019,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262865,10 +263088,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.016 199.0 +65: Time: 0.035 0.017 199.0 65: (ns/day) (hour/ns) -65: Performance: 94.359 0.254 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 84.084 0.285 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262887,10 +263110,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.043 0.022 199.4 +65: Time: 0.097 0.049 199.5 65: (ns/day) (hour/ns) -65: Performance: 35.967 0.667 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 16.002 1.500 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -262909,13 +263132,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 198.4 +65: Time: 0.079 0.040 199.4 65: (ns/day) (hour/ns) -65: Performance: 94.651 0.254 +65: Performance: 19.602 1.224 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (119 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (150 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -262981,7 +263204,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -263049,10 +263272,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.043 0.022 199.3 +65: Time: 0.033 0.016 199.1 65: (ns/day) (hour/ns) -65: Performance: 68.145 0.352 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 89.424 0.268 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -263070,10 +263293,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.020 0.010 198.8 +65: Time: 0.050 0.025 199.4 65: (ns/day) (hour/ns) -65: Performance: 77.060 0.311 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 30.756 0.780 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -263091,13 +263314,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.047 0.024 199.4 +65: Time: 0.053 0.027 199.4 65: (ns/day) (hour/ns) -65: Performance: 32.744 0.733 +65: Performance: 29.247 0.821 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (216 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (160 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -263163,7 +263386,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -263233,10 +263456,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.033 0.016 199.2 +65: Time: 0.052 0.026 199.4 65: (ns/day) (hour/ns) -65: Performance: 89.757 0.267 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 56.681 0.423 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -263256,10 +263479,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.039 0.020 199.2 +65: Time: 0.031 0.016 199.0 65: (ns/day) (hour/ns) -65: Performance: 39.779 0.603 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 50.088 0.479 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -263279,13 +263502,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.622 0.311 199.9 +65: Time: 0.040 0.020 199.2 65: (ns/day) (hour/ns) -65: Performance: 2.499 9.606 +65: Performance: 39.182 0.613 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (691 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (304 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -263351,7 +263574,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -263419,10 +263642,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.335 0.168 199.9 +65: Time: 0.041 0.021 199.2 65: (ns/day) (hour/ns) -65: Performance: 8.756 2.741 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 70.912 0.338 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -263440,10 +263663,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.376 0.188 199.9 +65: Time: 0.030 0.015 198.6 65: (ns/day) (hour/ns) -65: Performance: 4.134 5.806 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 51.887 0.463 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -263461,13 +263684,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.010 198.7 +65: Time: 0.040 0.020 199.2 65: (ns/day) (hour/ns) -65: Performance: 74.302 0.323 +65: Performance: 38.528 0.623 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (495 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (138 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -263533,7 +263756,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -263603,10 +263826,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.055 0.028 198.9 +65: Time: 0.047 0.024 199.3 65: (ns/day) (hour/ns) -65: Performance: 53.116 0.452 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 62.153 0.386 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -263626,10 +263849,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.015 197.4 +65: Time: 0.044 0.022 199.3 65: (ns/day) (hour/ns) -65: Performance: 51.585 0.465 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 34.923 0.687 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -263649,14 +263872,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.024 0.012 198.9 +65: Time: 0.052 0.026 199.4 65: (ns/day) (hour/ns) -65: Performance: 63.248 0.379 +65: Performance: 30.093 0.798 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (228 ms) -65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3778 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (195 ms) +65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2625 ms total) 65: 65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -263712,7 +263935,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -263771,10 +263994,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.016 198.9 +65: Time: 0.056 0.028 199.0 65: (ns/day) (hour/ns) -65: Performance: 94.013 0.255 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 51.836 0.463 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -263791,10 +264014,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.031 0.015 198.4 +65: Time: 0.047 0.024 196.9 65: (ns/day) (hour/ns) -65: Performance: 50.343 0.477 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 32.751 0.733 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -263811,13 +264034,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.025 199.2 +65: Time: 0.042 0.021 198.2 65: (ns/day) (hour/ns) -65: Performance: 30.743 0.781 +65: Performance: 36.939 0.650 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (133 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (120 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -263871,7 +264094,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -263930,10 +264153,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.159 0.080 199.7 +65: Time: 0.043 0.022 198.1 65: (ns/day) (hour/ns) -65: Performance: 18.462 1.300 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 67.230 0.357 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -263950,10 +264173,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.285 0.643 199.9 +65: Time: 0.077 0.039 199.2 65: (ns/day) (hour/ns) -65: Performance: 1.210 19.832 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 20.153 1.191 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -263970,13 +264193,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.028 0.014 198.9 +65: Time: 0.049 0.025 198.9 65: (ns/day) (hour/ns) -65: Performance: 56.244 0.427 +65: Performance: 31.621 0.759 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (814 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (132 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -264030,7 +264253,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -264089,10 +264312,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.044 0.022 199.7 +65: Time: 0.075 0.037 199.6 65: (ns/day) (hour/ns) -65: Performance: 66.411 0.361 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 39.274 0.611 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -264109,10 +264332,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.060 0.030 199.8 +65: Time: 0.059 0.030 199.8 65: (ns/day) (hour/ns) -65: Performance: 25.691 0.934 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 26.324 0.912 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -264129,13 +264352,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.053 0.027 199.6 +65: Time: 0.084 0.042 199.4 65: (ns/day) (hour/ns) -65: Performance: 29.053 0.826 +65: Performance: 18.439 1.302 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (133 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (158 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -264189,7 +264412,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -264248,10 +264471,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.026 199.7 +65: Time: 0.081 0.041 199.7 65: (ns/day) (hour/ns) -65: Performance: 57.553 0.417 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 36.130 0.664 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -264268,10 +264491,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.077 0.039 199.8 +65: Time: 0.096 0.048 199.9 65: (ns/day) (hour/ns) -65: Performance: 20.083 1.195 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 16.123 1.489 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -264288,13 +264511,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.061 0.031 199.2 +65: Time: 0.074 0.037 198.7 65: (ns/day) (hour/ns) -65: Performance: 25.462 0.943 +65: Performance: 20.882 1.149 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (176 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (178 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -264336,7 +264559,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -264394,10 +264617,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.062 0.031 199.1 +65: Time: 0.042 0.021 199.1 65: (ns/day) (hour/ns) -65: Performance: 47.135 0.509 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 69.194 0.347 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -264413,10 +264636,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.057 0.029 198.8 +65: Time: 0.050 0.025 199.0 65: (ns/day) (hour/ns) -65: Performance: 26.936 0.891 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 31.058 0.773 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -264432,13 +264655,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.040 0.020 199.4 +65: Time: 0.040 0.020 199.0 65: (ns/day) (hour/ns) -65: Performance: 38.898 0.617 +65: Performance: 38.482 0.624 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (235 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (167 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -264480,7 +264703,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -264540,10 +264763,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.052 0.026 199.4 +65: Time: 0.058 0.029 199.1 65: (ns/day) (hour/ns) -65: Performance: 56.359 0.426 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 50.776 0.473 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -264561,10 +264784,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.026 199.1 +65: Time: 0.170 0.085 199.5 65: (ns/day) (hour/ns) -65: Performance: 30.494 0.787 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 9.134 2.628 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -264582,13 +264805,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.146 0.073 199.8 +65: Time: 0.057 0.029 199.7 65: (ns/day) (hour/ns) -65: Performance: 10.658 2.252 +65: Performance: 27.214 0.882 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (574 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (500 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -264630,7 +264853,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -264688,10 +264911,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.030 0.015 198.9 +65: Time: 0.041 0.020 199.0 65: (ns/day) (hour/ns) -65: Performance: 97.464 0.246 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 71.799 0.334 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -264706,14 +264929,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 12 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.311 0.156 199.8 +65: Time: 0.062 0.031 199.0 65: (ns/day) (hour/ns) -65: Performance: 5.001 4.799 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 25.134 0.955 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -264728,17 +264948,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 30 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.117 0.059 199.6 +65: Time: 0.126 0.063 199.6 65: (ns/day) (hour/ns) -65: Performance: 13.282 1.807 +65: Performance: 12.333 1.946 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (505 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (197 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -264780,7 +264997,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -264840,10 +265057,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.043 0.022 198.9 +65: Time: 0.069 0.035 199.4 65: (ns/day) (hour/ns) -65: Performance: 68.304 0.351 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 42.207 0.569 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -264861,10 +265078,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.056 0.028 197.6 +65: Time: 0.058 0.029 199.1 65: (ns/day) (hour/ns) -65: Performance: 27.429 0.875 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 26.718 0.898 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -264882,14 +265099,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.019 198.7 +65: Time: 0.056 0.028 199.7 65: (ns/day) (hour/ns) -65: Performance: 41.186 0.583 +65: Performance: 27.669 0.867 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (264 ms) -65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2837 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (311 ms) +65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1766 ms total) 65: 65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -264919,7 +265136,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -264961,10 +265178,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.025 199.4 +65: Time: 0.039 0.019 199.2 65: (ns/day) (hour/ns) -65: Performance: 58.111 0.413 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 75.472 0.318 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -264980,10 +265197,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.026 0.013 199.0 +65: Time: 0.051 0.026 199.4 65: (ns/day) (hour/ns) -65: Performance: 58.448 0.411 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 30.475 0.788 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -264999,13 +265216,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.015 0.008 198.4 +65: Time: 0.045 0.022 199.3 65: (ns/day) (hour/ns) -65: Performance: 102.222 0.235 +65: Performance: 34.569 0.694 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (72 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (89 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -265033,7 +265250,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265077,10 +265294,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.024 0.012 199.2 +65: Time: 0.073 0.037 199.5 65: (ns/day) (hour/ns) -65: Performance: 123.610 0.194 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 40.137 0.598 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265098,10 +265315,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.019 199.5 +65: Time: 0.037 0.018 199.6 65: (ns/day) (hour/ns) -65: Performance: 40.509 0.592 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 42.277 0.568 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265119,13 +265336,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.016 0.008 198.9 +65: Time: 0.057 0.028 199.2 65: (ns/day) (hour/ns) -65: Performance: 95.937 0.250 +65: Performance: 27.343 0.878 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (76 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (104 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -265163,7 +265380,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265205,10 +265422,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.018 0.009 199.1 +65: Time: 0.039 0.019 199.2 65: (ns/day) (hour/ns) -65: Performance: 162.159 0.148 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 75.617 0.317 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265224,10 +265441,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.026 0.013 199.3 +65: Time: 0.047 0.024 199.2 65: (ns/day) (hour/ns) -65: Performance: 59.339 0.404 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 32.653 0.735 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265243,13 +265460,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.721 0.861 200.0 +65: Time: 0.036 0.018 199.3 65: (ns/day) (hour/ns) -65: Performance: 0.904 26.560 +65: Performance: 43.452 0.552 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (975 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (80 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -265287,7 +265504,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265331,10 +265548,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.012 199.1 +65: Time: 0.035 0.017 199.0 65: (ns/day) (hour/ns) -65: Performance: 124.987 0.192 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 84.188 0.285 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265352,10 +265569,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.033 0.016 199.3 +65: Time: 0.045 0.022 199.6 65: (ns/day) (hour/ns) -65: Performance: 47.636 0.504 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 34.741 0.691 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265373,13 +265590,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.027 0.013 199.2 +65: Time: 0.044 0.022 199.5 65: (ns/day) (hour/ns) -65: Performance: 58.076 0.413 +65: Performance: 35.233 0.681 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (71 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (81 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -265407,7 +265624,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265449,10 +265666,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.011 199.5 +65: Time: 0.050 0.025 199.5 65: (ns/day) (hour/ns) -65: Performance: 129.558 0.185 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 58.353 0.411 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265468,10 +265685,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.023 0.012 199.4 +65: Time: 0.061 0.031 199.8 65: (ns/day) (hour/ns) -65: Performance: 67.591 0.355 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 25.426 0.944 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265487,13 +265704,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.848 0.424 200.0 +65: Time: 0.056 0.028 199.2 65: (ns/day) (hour/ns) -65: Performance: 1.833 13.096 +65: Performance: 27.907 0.860 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (512 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (101 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -265521,7 +265738,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265564,11 +265781,13 @@ 65: 65: Writing final coordinates. 65: +65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.040 0.020 199.3 +65: Time: 0.062 0.031 199.6 65: (ns/day) (hour/ns) -65: Performance: 73.557 0.326 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 46.912 0.512 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265586,10 +265805,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.019 199.5 +65: Time: 0.061 0.031 199.6 65: (ns/day) (hour/ns) -65: Performance: 41.186 0.583 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 25.474 0.942 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265607,13 +265826,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.040 0.020 199.2 +65: Time: 0.045 0.023 197.6 65: (ns/day) (hour/ns) -65: Performance: 38.779 0.619 +65: Performance: 33.917 0.708 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (88 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (107 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -265641,7 +265860,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265683,10 +265902,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.042 0.021 199.5 +65: Time: 0.040 0.020 199.4 65: (ns/day) (hour/ns) -65: Performance: 69.474 0.345 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 73.868 0.325 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265701,14 +265920,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 13 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.063 0.032 199.6 +65: Time: 0.103 0.052 199.7 65: (ns/day) (hour/ns) -65: Performance: 24.551 0.978 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 15.039 1.596 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -265724,13 +265940,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.019 0.009 198.8 +65: Time: 0.039 0.019 199.0 65: (ns/day) (hour/ns) -65: Performance: 82.546 0.291 +65: Performance: 40.167 0.598 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (93 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (113 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -265758,7 +265974,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265802,10 +266018,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.026 0.013 199.3 +65: Time: 0.052 0.026 199.4 65: (ns/day) (hour/ns) -65: Performance: 110.958 0.216 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 56.111 0.428 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265823,10 +266039,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.034 0.017 199.4 +65: Time: 0.046 0.023 199.4 65: (ns/day) (hour/ns) -65: Performance: 45.010 0.533 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 33.990 0.706 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -265844,14 +266060,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.027 0.014 198.8 +65: Time: 0.044 0.022 199.1 65: (ns/day) (hour/ns) -65: Performance: 57.253 0.419 +65: Performance: 35.589 0.674 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (83 ms) -65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1974 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (92 ms) +65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (772 ms total) 65: 65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 65: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -265891,7 +266107,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265934,10 +266150,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.137 0.069 199.8 +65: Time: 0.042 0.021 199.2 65: (ns/day) (hour/ns) -65: Performance: 21.406 1.121 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 69.698 0.344 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265953,14 +266169,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 13 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.765 0.382 200.0 +65: Time: 0.041 0.021 199.1 65: (ns/day) (hour/ns) -65: Performance: 2.033 11.805 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 37.511 0.640 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -265977,13 +266190,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.013 0.007 198.5 +65: Time: 0.043 0.022 199.2 65: (ns/day) (hour/ns) -65: Performance: 116.320 0.206 +65: Performance: 36.000 0.667 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (528 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (83 ms) 65: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -266021,7 +266234,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266063,14 +266276,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 44 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.119 0.059 199.8 +65: Time: 0.048 0.024 199.1 65: (ns/day) (hour/ns) -65: Performance: 24.696 0.972 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 61.253 0.392 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266087,10 +266297,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.042 0.021 199.5 +65: Time: 0.055 0.028 199.6 65: (ns/day) (hour/ns) -65: Performance: 36.596 0.656 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 28.135 0.853 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266107,14 +266317,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.044 0.022 199.2 +65: Time: 0.057 0.028 199.2 65: (ns/day) (hour/ns) -65: Performance: 35.047 0.685 +65: Performance: 27.373 0.877 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (137 ms) -65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (673 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (213 ms) +65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (297 ms total) 65: 65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -266144,7 +266354,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266186,10 +266396,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.582 0.791 200.0 +65: Time: 0.043 0.022 199.2 65: (ns/day) (hour/ns) -65: Performance: 1.857 12.925 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 67.544 0.355 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266205,10 +266415,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.253 1.127 200.0 +65: Time: 0.051 0.025 199.6 65: (ns/day) (hour/ns) -65: Performance: 0.690 34.771 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 30.648 0.783 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266224,13 +266434,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.457 1.228 200.0 +65: Time: 0.162 0.081 200.0 65: (ns/day) (hour/ns) -65: Performance: 0.633 37.915 +65: Performance: 9.590 2.503 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (3347 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (148 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -266258,7 +266468,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266300,10 +266510,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.238 1.119 200.0 +65: Time: 0.055 0.028 199.3 65: (ns/day) (hour/ns) -65: Performance: 1.313 18.285 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 53.247 0.451 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266319,10 +266529,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.640 1.320 200.0 +65: Time: 0.038 0.019 199.4 65: (ns/day) (hour/ns) -65: Performance: 0.589 40.751 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 41.233 0.582 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266338,13 +266548,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.472 1.236 200.0 +65: Time: 0.039 0.020 199.1 65: (ns/day) (hour/ns) -65: Performance: 0.629 38.158 +65: Performance: 39.483 0.608 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (4120 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (94 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -266382,7 +266592,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266424,10 +266634,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 3.624 1.812 200.0 +65: Time: 0.028 0.014 198.8 65: (ns/day) (hour/ns) -65: Performance: 0.811 29.611 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 103.505 0.232 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266443,10 +266653,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 5.108 2.554 200.0 +65: Time: 0.045 0.022 200.0 65: (ns/day) (hour/ns) -65: Performance: 0.304 78.830 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 34.858 0.689 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266462,13 +266672,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.306 1.153 200.0 +65: Time: 0.057 0.029 199.5 65: (ns/day) (hour/ns) -65: Performance: 0.674 35.590 +65: Performance: 27.078 0.886 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (6247 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (83 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -266506,7 +266716,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266548,10 +266758,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.582 0.291 200.0 +65: Time: 0.051 0.026 199.3 65: (ns/day) (hour/ns) -65: Performance: 5.048 4.755 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 57.090 0.420 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266567,10 +266777,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.021 0.011 199.1 +65: Time: 0.041 0.020 199.9 65: (ns/day) (hour/ns) -65: Performance: 73.962 0.324 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 38.082 0.630 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266586,13 +266796,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.029 0.015 199.4 +65: Time: 0.035 0.017 199.1 65: (ns/day) (hour/ns) -65: Performance: 53.058 0.452 +65: Performance: 44.741 0.536 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (379 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (86 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -266620,7 +266830,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266662,10 +266872,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.053 0.026 199.8 +65: Time: 0.051 0.026 199.5 65: (ns/day) (hour/ns) -65: Performance: 55.605 0.432 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 57.120 0.420 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266681,10 +266891,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.037 0.019 199.7 +65: Time: 0.050 0.025 199.5 65: (ns/day) (hour/ns) -65: Performance: 41.428 0.579 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 30.863 0.778 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266700,13 +266910,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.034 0.017 199.5 +65: Time: 0.053 0.026 199.0 65: (ns/day) (hour/ns) -65: Performance: 45.744 0.525 +65: Performance: 29.409 0.816 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (92 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (96 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -266734,7 +266944,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266775,14 +266985,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 15 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.055 0.028 199.8 +65: Time: 0.038 0.019 199.4 65: (ns/day) (hour/ns) -65: Performance: 52.971 0.453 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 77.916 0.308 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266798,10 +267005,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.043 0.021 199.8 +65: Time: 0.040 0.020 199.4 65: (ns/day) (hour/ns) -65: Performance: 36.522 0.657 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 38.588 0.622 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266817,13 +267024,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.054 0.027 198.9 +65: Time: 0.045 0.022 198.9 65: (ns/day) (hour/ns) -65: Performance: 28.495 0.842 +65: Performance: 34.622 0.693 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (103 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (80 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -266853,7 +267060,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266895,10 +267102,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.039 0.020 199.7 +65: Time: 0.042 0.021 199.4 65: (ns/day) (hour/ns) -65: Performance: 75.247 0.319 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 69.392 0.346 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266914,10 +267121,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.025 199.8 +65: Time: 0.038 0.019 200.0 65: (ns/day) (hour/ns) -65: Performance: 31.375 0.765 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 40.614 0.591 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -266932,18 +267139,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 37 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.077 0.039 199.5 +65: Time: 0.048 0.024 199.1 65: (ns/day) (hour/ns) -65: Performance: 20.174 1.190 +65: Performance: 32.441 0.740 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (125 ms) -65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (14417 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (83 ms) +65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (674 ms total) 65: 65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 65: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -266973,7 +267177,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267014,14 +267218,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 17 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.401 0.200 199.9 +65: Time: 0.062 0.031 199.6 65: (ns/day) (hour/ns) -65: Performance: 7.332 3.274 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 47.011 0.511 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267037,10 +267238,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.313 0.156 199.9 +65: Time: 0.055 0.027 199.4 65: (ns/day) (hour/ns) -65: Performance: 4.973 4.826 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 28.312 0.848 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267056,14 +267257,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.044 0.022 199.0 +65: Time: 0.055 0.028 199.4 65: (ns/day) (hour/ns) -65: Performance: 35.315 0.680 +65: Performance: 28.110 0.854 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (434 ms) -65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (435 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (107 ms) +65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (107 ms total) 65: 65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 65: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -267117,7 +267318,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267164,10 +267365,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.864 0.432 200.0 +65: Time: 0.051 0.026 199.2 65: (ns/day) (hour/ns) -65: Performance: 3.401 7.058 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 56.980 0.421 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267183,14 +267384,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 11 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.323 0.162 199.9 +65: Time: 0.048 0.024 199.0 65: (ns/day) (hour/ns) -65: Performance: 4.812 4.987 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 32.374 0.741 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267206,17 +267404,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 13 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.213 0.106 199.9 +65: Time: 0.072 0.036 199.3 65: (ns/day) (hour/ns) -65: Performance: 7.305 3.285 +65: Performance: 21.402 1.121 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (956 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (109 ms) 65: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -267268,7 +267463,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267314,14 +267509,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 15 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.194 0.097 199.9 +65: Time: 0.082 0.041 199.6 65: (ns/day) (hour/ns) -65: Performance: 15.118 1.587 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 35.576 0.675 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267338,10 +267530,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.032 0.016 199.5 +65: Time: 0.372 0.186 199.9 65: (ns/day) (hour/ns) -65: Performance: 47.980 0.500 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 4.182 5.738 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267358,18 +267550,18 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.037 0.019 199.4 +65: Time: 0.059 0.029 199.3 65: (ns/day) (hour/ns) -65: Performance: 41.902 0.573 +65: Performance: 26.445 0.908 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (206 ms) -65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (1162 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (278 ms) +65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (388 ms total) 65: 65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 65: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -65: Setting the AWH bias MC random seed to -538054794 +65: Setting the AWH bias MC random seed to -675357185 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -267400,7 +267592,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Setting the AWH bias MC random seed to 2130637055 +65: Setting the AWH bias MC random seed to 1995960242 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -267431,7 +267623,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267481,10 +267673,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.023 199.1 +65: Time: 0.071 0.036 199.0 65: (ns/day) (hour/ns) -65: Performance: 63.887 0.376 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 41.193 0.583 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267500,10 +267692,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.065 0.033 199.3 +65: Time: 0.090 0.045 198.8 65: (ns/day) (hour/ns) -65: Performance: 23.753 1.010 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 17.144 1.400 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267519,15 +267711,15 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.048 0.024 199.2 +65: Time: 0.091 0.046 199.4 65: (ns/day) (hour/ns) -65: Performance: 32.278 0.744 +65: Performance: 16.956 1.415 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (170 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (192 ms) 65: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -65: Setting the AWH bias MC random seed to 1602223871 +65: Setting the AWH bias MC random seed to -536945177 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -267558,7 +267750,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Setting the AWH bias MC random seed to 1323040537 +65: Setting the AWH bias MC random seed to -5317441 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -267589,7 +267781,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267639,10 +267831,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.059 0.029 199.3 +65: Time: 0.081 0.041 199.4 65: (ns/day) (hour/ns) -65: Performance: 49.894 0.481 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 36.068 0.665 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267658,10 +267850,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.055 0.028 199.2 +65: Time: 0.071 0.036 198.9 65: (ns/day) (hour/ns) -65: Performance: 28.091 0.854 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 21.795 1.101 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267677,14 +267869,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.053 0.027 199.2 +65: Time: 0.071 0.036 199.0 65: (ns/day) (hour/ns) -65: Performance: 29.004 0.827 +65: Performance: 21.700 1.106 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (169 ms) -65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (339 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (179 ms) +65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (372 ms total) 65: 65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 65: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -267720,7 +267912,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267778,10 +267970,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.074 0.037 199.7 +65: Time: 0.074 0.037 199.3 65: (ns/day) (hour/ns) -65: Performance: 39.480 0.608 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 39.479 0.608 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267797,10 +267989,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.065 0.032 199.8 +65: Time: 0.083 0.042 199.6 65: (ns/day) (hour/ns) -65: Performance: 24.049 0.998 -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Performance: 18.680 1.285 +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267816,14 +268008,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.036 0.018 199.1 +65: Time: 0.063 0.032 199.0 65: (ns/day) (hour/ns) -65: Performance: 43.331 0.554 +65: Performance: 24.614 0.975 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (204 ms) -65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (207 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (195 ms) +65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (195 ms total) 65: 65: [----------] 3 tests from Checking/InitialConstraintsTest 65: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -267842,7 +268034,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267855,7 +268047,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to 1843330550 +65: Setting the LD random seed to -574898457 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -267880,11 +268072,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.036 0.018 199.4 +65: Time: 0.024 0.012 199.3 65: (ns/day) (hour/ns) -65: Performance: 9.676 2.480 +65: Performance: 14.331 1.675 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (29 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (20 ms) 65: [ RUN ] Checking/InitialConstraintsTest.Works/1 65: Number of degrees of freedom in T-Coupling group rest is 11.00 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -267901,7 +268093,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267914,7 +268106,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to 1337679871 +65: Setting the LD random seed to -201359393 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -267939,11 +268131,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.047 0.023 199.8 +65: Time: 0.024 0.012 197.8 65: (ns/day) (hour/ns) -65: Performance: 7.391 3.247 +65: Performance: 14.530 1.652 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (35 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (19 ms) 65: [ RUN ] Checking/InitialConstraintsTest.Works/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -267966,7 +268158,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267979,7 +268171,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to 2147478523 +65: Setting the LD random seed to -36053121 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -268004,17 +268196,17 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.039 0.020 199.4 +65: Time: 0.023 0.012 197.4 65: (ns/day) (hour/ns) -65: Performance: 8.819 2.721 +65: Performance: 14.514 1.654 65: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (40 ms) -65: [----------] 3 tests from Checking/InitialConstraintsTest (105 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (20 ms) +65: [----------] 3 tests from Checking/InitialConstraintsTest (61 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 76 tests from 13 test suites ran. (27953 ms total) +65: [==========] 76 tests from 13 test suites ran. (8540 ms total) 65: [ PASSED ] 76 tests. -65/89 Test #65: MdrunIOTests ................................. Passed 28.56 sec +65/89 Test #65: MdrunIOTests ................................. Passed 9.09 sec test 66 Start 66: MdrunTestsOneRank @@ -268025,10 +268217,10 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from CompelTest 66: [ RUN ] CompelTest.SwapCanRun -66: Setting the LD random seed to -1671479426 +66: Setting the LD random seed to -46763009 +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 330891 of the 330891 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 330891 of the 330891 1-4 parameter combinations 66: @@ -268064,12 +268256,6 @@ 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 66: -66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 66: Removing center of mass motion in the presence of position restraints 66: might cause artifacts. When you are using position restraints to @@ -268082,10 +268268,16 @@ 66: 66: 66: +66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: 66: This run will generate roughly 1 Mb of data 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Update groups can not be used for this system because there are three or more consecutively coupled constraints 66: @@ -268106,14 +268298,14 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 36 % of the run time was spent in pair search, +66: NOTE: 42 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.757 0.379 199.9 +66: Time: 0.517 0.259 199.9 66: (ns/day) (hour/ns) -66: Performance: 3.422 7.013 -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Performance: 5.010 4.790 +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 66: @@ -268136,15 +268328,15 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 20 % of the run time was spent in pair search, +66: NOTE: 29 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.466 0.233 199.9 +66: Time: 0.345 0.172 199.9 66: (ns/day) (hour/ns) -66: Performance: 5.563 4.314 -66: [ OK ] CompelTest.SwapCanRun (1391 ms) -66: [----------] 1 test from CompelTest (1391 ms total) +66: Performance: 7.514 3.194 +66: [ OK ] CompelTest.SwapCanRun (1056 ms) +66: [----------] 1 test from CompelTest (1056 ms total) 66: 66: [----------] 6 tests from BondedInteractionsTest 66: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -268153,12 +268345,10 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -1213014051 +66: Setting the LD random seed to 1337884666 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: -66: Excluding 3 bonded neighbours molecule type 'butane' -66: 66: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 2 atoms are not bound by a potential or 66: constraint to any other atom in the same moleculetype. Although @@ -268167,9 +268357,9 @@ 66: molecules in the same moleculetype definition by mistake. Run with -v to 66: get information for each atom. 66: -66: -66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group rest is 9.00 +66: +66: Excluding 3 bonded neighbours molecule type 'butane' 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: @@ -268178,7 +268368,9 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268187,26 +268379,26 @@ 66: 66: Using 2 OpenMP threads 66: -66: [ OK ] BondedInteractionsTest.NormalBondWorks (12 ms) -66: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/butane1.gro' 66: 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 21 % of the run time was spent in pair search, +66: NOTE: 27 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 186.8 +66: Time: 0.001 0.000 192.3 66: (ns/day) (hour/ns) -66: Performance: 332.161 0.072 +66: Performance: 187.377 0.128 +66: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) +66: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -134517697 +66: Setting the LD random seed to -1745485865 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -268220,8 +268412,6 @@ 66: molecules in the same moleculetype definition by mistake. Run with -v to 66: get information for each atom. 66: -66: -66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: @@ -268230,8 +268420,10 @@ 66: buffer of 10%. Check your energy drift! 66: 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268240,30 +268432,26 @@ 66: 66: Using 2 OpenMP threads 66: -66: [ OK ] BondedInteractionsTest.TabulatedBondWorks (10 ms) -66: [ RUN ] BondedInteractionsTest.NormalAngleWorks 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/butane1.gro' 66: 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 13 % of the run time was spent in pair search, +66: NOTE: 28 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 184.6 +66: Time: 0.001 0.000 192.5 66: (ns/day) (hour/ns) -66: Performance: 421.872 0.057 +66: Performance: 184.703 0.130 +66: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) +66: [ RUN ] BondedInteractionsTest.NormalAngleWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -303176211 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' +66: Setting the LD random seed to -1413481574 66: 66: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -268281,14 +268469,16 @@ 66: buffer of 10%. Check your energy drift! 66: 66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' +66: 66: There were 3 NOTEs 66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used -66: [ OK ] BondedInteractionsTest.NormalAngleWorks (9 ms) -66: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 66: Using 1 MPI process 66: 66: Non-default thread affinity set, disabling internal thread affinity @@ -268300,24 +268490,24 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 12 % of the run time was spent in pair search, +66: NOTE: 26 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 184.7 +66: Time: 0.001 0.000 183.1 66: (ns/day) (hour/ns) -66: Performance: 418.946 0.057 +66: Performance: 178.340 0.135 +66: [ OK ] BondedInteractionsTest.NormalAngleWorks (6 ms) +66: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -12784324 +66: Setting the LD random seed to 2080365509 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: -66: Excluding 3 bonded neighbours molecule type 'butane' -66: 66: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or 66: constraint to any other atom in the same moleculetype. Although @@ -268326,18 +268516,20 @@ 66: molecules in the same moleculetype definition by mistake. Run with -v to 66: get information for each atom. 66: -66: -66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: +66: Excluding 3 bonded neighbours molecule type 'butane' +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 66: NVE simulation with an initial temperature of zero: will use a Verlet 66: buffer of 10%. Check your energy drift! 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268346,26 +268538,26 @@ 66: 66: Using 2 OpenMP threads 66: -66: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (15 ms) -66: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/butane1.gro' 66: 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 11 % of the run time was spent in pair search, +66: NOTE: 27 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 184.9 +66: Time: 0.001 0.000 191.8 66: (ns/day) (hour/ns) -66: Performance: 407.635 0.059 +66: Performance: 193.377 0.124 +66: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) +66: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -553828375 +66: Setting the LD random seed to 1321177835 66: 66: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -268375,6 +268567,10 @@ 66: molecules in the same moleculetype definition by mistake. Run with -v to 66: get information for each atom. 66: +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: @@ -268383,8 +268579,10 @@ 66: buffer of 10%. Check your energy drift! 66: 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268398,18 +268596,21 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 12 % of the run time was spent in pair search, +66: NOTE: 26 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 185.5 +66: Time: 0.001 0.000 192.0 66: (ns/day) (hour/ns) -66: Performance: 417.017 0.058 +66: Performance: 183.209 0.131 +66: [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 ms) +66: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: +66: Setting the LD random seed to -75497986 66: 66: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -268419,6 +268620,10 @@ 66: molecules in the same moleculetype definition by mistake. Run with -v to 66: get information for each atom. 66: +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: @@ -268427,8 +268632,10 @@ 66: buffer of 10%. Check your energy drift! 66: 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268437,34 +268644,23 @@ 66: 66: Using 2 OpenMP threads 66: -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' -66: -66: This run will generate roughly 0 Mb of data -66: [ OK ] BondedInteractionsTest.NormalDihedralWorks (9 ms) -66: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks -66: Setting the LD random seed to -34033665 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' -66: -66: This run will generate roughly 0 Mb of data 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/butane1.gro' 66: 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: +66: NOTE: 28 % of the run time was spent in pair search, +66: you might want to increase nstlist (this has no effect on accuracy) +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.001 0.000 189.1 +66: Time: 0.001 0.000 191.9 66: (ns/day) (hour/ns) -66: Performance: 203.474 0.118 +66: Performance: 183.767 0.131 66: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (8 ms) -66: [----------] 6 tests from BondedInteractionsTest (65 ms total) +66: [----------] 6 tests from BondedInteractionsTest (43 ms total) 66: 66: [----------] 2 tests from BoxDeformationTest +66: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -268479,23 +268675,22 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin -66: Setting the LD random seed to -1514144529 +66: Setting the LD random seed to -76451969 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: -66: Setting gen_seed to -1314930690 +66: Setting gen_seed to -276957195 66: 66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group rest is 33.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268507,15 +268702,15 @@ 66: starting mdrun 'Argon' 66: 0 steps, 0.0 ps. 66: -66: NOTE: 20 % of the run time was spent in pair search, +66: NOTE: 26 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 152.1 +66: Time: 0.001 0.000 183.4 66: (ns/day) (hour/ns) -66: Performance: 929.200 0.026 +66: Performance: 353.894 0.068 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (16 ms) +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) 66: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -268526,7 +268721,7 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (10) 66: -66: Setting the LD random seed to -1779079834 +66: Setting the LD random seed to -1376321 66: 66: Generated 330891 of the 330891 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 @@ -268546,7 +268741,7 @@ 66: This run will generate roughly 0 Mb of data 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268561,21 +268756,21 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 3.274 1.637 200.0 +66: Time: 0.123 0.061 199.7 66: (ns/day) (hour/ns) -66: Performance: 2.217 10.827 -66: [ OK ] BoxDeformationTest.EnergiesWithinTolerances (2095 ms) -66: [----------] 2 tests from BoxDeformationTest (2112 ms total) +66: Performance: 59.079 0.406 +66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (496 ms) +66: [----------] 2 tests from BoxDeformationTest (503 ms total) 66: 66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest -66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 +66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -1114403 +66: Setting the LD random seed to -33587409 66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations @@ -268606,10 +268801,10 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268624,15 +268819,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.765 0.883 200.0 +66: Time: 0.051 0.026 199.1 66: (ns/day) (hour/ns) -66: Performance: 0.489 49.032 +66: Performance: 16.914 1.419 66: -66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingISetting the LD random seed to 798815914 -66: sNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: +66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: +66: Setting the LD random seed to -403705859 +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations 66: @@ -268641,7 +268837,6 @@ 66: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 66: 66: turning H bonds into constraints... -66: Generating 1-4 interactions: fudge = 0.5 66: 66: NOTE 2 [file ala.top, line 256]: 66: For energy conservation with LINCS, lincs_iter should be 2 or larger. @@ -268656,6 +268851,8 @@ 66: 66: Estimate for the relative computational load of the PME mesh part: 0.94 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -268663,10 +268860,8 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268681,9 +268876,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.536 1.268 200.0 +66: Time: 0.135 0.068 199.7 66: (ns/day) (hour/ns) -66: Performance: 0.341 70.443 +66: Performance: 6.385 3.759 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -268691,17 +268886,17 @@ 66: 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (3316 ms) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (571 ms) 66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to 2113908722 +66: Setting the LD random seed to 1042213871 +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -268732,7 +268927,7 @@ 66: There were 3 NOTEs 66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268747,18 +268942,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.555 1.278 200.0 +66: Time: 0.039 0.020 199.0 66: (ns/day) (hour/ns) -66: Performance: 0.338 70.985 +66: Performance: 21.873 1.097 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -1619805741 -66: Generating 1-4 interactions: fudge = 0.5 +66: Setting the LD random seed to -1610683545 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -268770,17 +268965,13 @@ 66: For energy conservation with LINCS, lincs_iter should be 2 or larger. 66: 66: +66: Number of degrees of freedom in T-Coupling group rest is 54.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 66: Calculating fourier grid dimensions for X Y Z 66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 66: -66: Estimate for the relative computational load of the PME mesh part: 0.94 -66: -66: This run will generate roughly 0 Mb of data -66: Number of degrees of freedom in T-Coupling group rest is 54.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -268789,7 +268980,11 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: Estimate for the relative computational load of the PME mesh part: 0.94 +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 66: Can not increase nstlist because an NVE ensemble is used @@ -268806,47 +269001,47 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.031 0.516 200.0 +66: Time: 0.046 0.023 199.1 66: (ns/day) (hour/ns) -66: Performance: 0.838 28.649 +66: Performance: 18.610 1.290 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 66: 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (2203 ms) -66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (5520 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (83 ms) +66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (656 ms total) 66: 66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 66: -66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingISetting the LD random seed to -570429971 +66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: +66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance +66: < 0 +66: +66: Setting the LD random seed to -237240577 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: turning H bonds into constraints... -66: sNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: -66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance -66: < 0 -66: -66: Generating 1-4 interactions: fudge = 0.5 66: Pull group 1 'FirstWaterMolecule' has 3 atoms 66: Pull group 2 'SecondWaterMolecule' has 3 atoms 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: -66: This run will generate roughly 0 Mb of data 66: Pull group natoms pbc atom distance at start reference at t=0 66: 1 3 2 66: 2 3 5 1.112 nm 1.000 nm 66: +66: This run will generate roughly 0 Mb of data +66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268861,25 +269056,24 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 2.160 1.080 200.0 +66: Time: 0.072 0.036 199.4 66: (ns/day) (hour/ns) -66: Performance: 0.400 59.993 +66: Performance: 12.040 1.993 +66: Setting the LD random seed to -1073754122 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -1076406274 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: turning H bonds into constraints... -66: Generating 1-4 interactions: fudge = 0.5 -66: 66: Pull group 1 'FirstWaterMolecule' has 3 atoms 66: Pull group 2 'SecondWaterMolecule' has 3 atoms 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -268887,10 +269081,11 @@ 66: Pull group natoms pbc atom distance at start reference at t=0 66: 1 3 2 66: 2 3 5 1.112 nm 1.000 nm +66: 66: This run will generate roughly 0 Mb of data 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 66: Can not increase nstlist because an NVE ensemble is used @@ -268907,17 +269102,17 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 3.723 1.863 199.8 +66: Time: 0.055 0.028 199.2 66: (ns/day) (hour/ns) -66: Performance: 0.232 103.492 +66: Performance: 15.610 1.538 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 66: 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (3203 ms) -66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (3203 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (80 ms) +66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (80 ms total) 66: 66: [----------] 12 tests from FreezeWorks/FreezeGroupTest 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -268961,14 +269156,6 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -268978,7 +269165,15 @@ 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -268991,14 +269186,15 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (261 ms) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.477 0.239 199.9 +66: Time: 0.058 0.029 199.4 66: (ns/day) (hour/ns) -66: Performance: 3.259 7.365 +66: Performance: 26.806 0.895 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (45 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -269009,7 +269205,6 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 66: @@ -269032,31 +269227,31 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: NVE simulation: will use the initial temperature of 318.937 K for 66: determining the Verlet buffer size 66: 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -269071,12 +269266,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.321 0.160 199.9 +66: Time: 0.047 0.024 199.2 66: (ns/day) (hour/ns) -66: Performance: 4.847 4.951 +66: Performance: 32.866 0.730 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (231 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (39 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -269124,18 +269319,18 @@ 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -269149,16 +269344,13 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 24 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.093 0.046 199.7 +66: Time: 0.047 0.024 199.2 66: (ns/day) (hour/ns) -66: Performance: 16.764 1.432 +66: Performance: 32.765 0.732 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (115 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (39 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -269200,24 +269392,24 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data 66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -269230,15 +269422,15 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (226 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.317 0.159 199.9 +66: Time: 0.037 0.019 199.1 66: (ns/day) (hour/ns) -66: Performance: 4.903 4.895 +66: Performance: 41.383 0.580 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (34 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -269249,11 +269441,14 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: +66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 1-4 parameter combinations 66: +66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +66: +66: turning H bonds into constraints... 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal @@ -269273,6 +269468,16 @@ 66: determining the Verlet buffer size 66: 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -269282,7 +269487,7 @@ 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -269291,36 +269496,23 @@ 66: 66: Using 2 OpenMP threads 66: -66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -66: -66: turning H bonds into constraints... -66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data 66: starting mdrun 'Alanine-dipeptide' 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (55 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -66: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped -66: Parrinello-Rahman is not implemented in md-vv. -66: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.039 0.020 199.3 +66: Time: 0.042 0.021 199.2 66: (ns/day) (hour/ns) -66: Performance: 39.436 0.609 +66: Performance: 36.532 0.657 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (36 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 +66: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped +66: Parrinello-Rahman is not implemented in md-vv. +66: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -269338,6 +269530,7 @@ 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: +66: turning H bonds into constraints... 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal @@ -269352,6 +269545,8 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -269361,9 +269556,6 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: turning H bonds into constraints... -66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 66: @@ -269372,7 +269564,7 @@ 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: @@ -269384,17 +269576,17 @@ 66: 66: starting mdrun 'Alanine-dipeptide' 66: 8 steps, 0.0 ps. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (41 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.024 0.012 199.0 +66: Time: 0.034 0.017 199.1 66: (ns/day) (hour/ns) -66: Performance: 64.611 0.371 +66: Performance: 45.221 0.531 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (40 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -269405,8 +269597,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generated 2145 of the 2145 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 +66: Generated 2145 of the 2145 non-bonded parameter combinations 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -269446,7 +269638,7 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: @@ -269460,15 +269652,15 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (80 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.107 0.053 199.7 +66: Time: 0.038 0.019 199.2 66: (ns/day) (hour/ns) -66: Performance: 14.574 1.647 +66: Performance: 40.851 0.587 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (42 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -269503,24 +269695,24 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: -66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: @@ -269535,16 +269727,13 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 25 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.112 0.056 199.7 +66: Time: 0.045 0.022 199.3 66: (ns/day) (hour/ns) -66: Performance: 13.809 1.738 +66: Performance: 34.707 0.692 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (124 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (49 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -269556,8 +269745,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generated 2145 of the 2145 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 +66: Generated 2145 of the 2145 non-bonded parameter combinations 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -269565,8 +269754,7 @@ 66: 66: turning H bonds into constraints... 66: -66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGro -66: upTest_WithinTolerances_9_input.mdp]: +66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) 66: @@ -269578,6 +269766,7 @@ 66: the COMM correction will be too small. 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 +66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm @@ -269586,18 +269775,18 @@ 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: @@ -269613,12 +269802,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.056 0.028 199.5 +66: Time: 0.089 0.045 199.6 66: (ns/day) (hour/ns) -66: Performance: 27.686 0.867 +66: Performance: 17.392 1.380 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (123 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (102 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -269630,8 +269819,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generated 2145 of the 2145 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 +66: Generated 2145 of the 2145 non-bonded parameter combinations 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -269654,24 +269843,24 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: -66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: -66: This run will generate roughly 0 Mb of data 66: 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: +66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: @@ -269683,20 +269872,17 @@ 66: 66: starting mdrun 'Alanine-dipeptide' 66: 8 steps, 0.0 ps. +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (75 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 66: 66: Writing final coordinates. 66: -66: NOTE: 15 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.191 0.096 199.8 +66: Time: 0.038 0.019 199.1 66: (ns/day) (hour/ns) -66: Performance: 8.140 2.948 +66: Performance: 41.002 0.585 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (192 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -269712,6 +269898,9 @@ 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: +66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +66: +66: turning H bonds into constraints... 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal @@ -269725,9 +269914,6 @@ 66: the COMM correction will be too small. 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 -66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -66: -66: turning H bonds into constraints... 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: @@ -269748,7 +269934,7 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: @@ -269762,17 +269948,17 @@ 66: 8 steps, 0.0 ps. 66: 66: Writing final coordinates. -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (103 ms) -66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1560 ms total) -66: -66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.031 0.016 199.0 +66: Time: 0.047 0.023 199.2 66: (ns/day) (hour/ns) -66: Performance: 49.812 0.482 +66: Performance: 33.215 0.723 +66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (80 ms) +66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (589 ms total) 66: +66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: @@ -269789,12 +269975,18 @@ 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' +66: +66: Setting gen_seed to -1210057833 +66: +66: Velocities were taken from a Maxwell distribution at 0 K +66: +66: This run will generate roughly 0 Mb of data +66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -269803,13 +269995,7 @@ 66: Net Acceleration in Z direction, will not be corrected 66: 66: There were 3 NOTEs -66: -66: Setting gen_seed to -17553 -66: -66: Velocities were taken from a Maxwell distribution at 0 K -66: -66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -269824,23 +270010,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.019 0.009 198.5 +66: Time: 0.176 0.088 199.8 66: (ns/day) (hour/ns) -66: Performance: 166.526 0.144 +66: Performance: 17.650 1.360 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (16 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (94 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Generated 3 of the 3 1-4 parameter combinations -66: -66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to -71467025 -66: -66: Velocities were taken from a Maxwell distribution at 0 K -66: -66: This run will generate roughly 0 Mb of data 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -269857,14 +270032,25 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generating 1-4 interactions: fudge = 0.5 +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Generated 3 of the 3 1-4 parameter combinations +66: +66: Excluding 2 bonded neighbours molecule type 'SOL' +66: +66: Setting gen_seed to -269224457 +66: +66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: Net Acceleration in X direction, will not be corrected 66: Net Acceleration in Y direction, will not be corrected 66: Net Acceleration in Z direction, will not be corrected 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used 66: Using 1 MPI process @@ -269879,25 +270065,14 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.025 0.013 199.1 +66: Time: 0.029 0.015 199.0 66: (ns/day) (hour/ns) -66: Performance: 122.197 0.196 +66: Performance: 106.066 0.226 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (24 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (21 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 66: -66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccGenerated 3 of the 3 non-bonded parameter combinations -66: -66: Generated 3 of the 3 1-4 parameter combinations -66: -66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to 2110638828 -66: -66: Velocities were taken from a Maxwell distribution at 0 K -66: -66: This run will generate roughly 0 Mb of data -66: elerationGroupTest_WithinTolerances_2_input.mdp]: +66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 66: that with the Verlet scheme, nstlist has no effect on the accuracy of 66: your simulation. @@ -269911,7 +270086,16 @@ 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Generated 3 of the 3 1-4 parameter combinations +66: +66: Excluding 2 bonded neighbours molecule type 'SOL' 66: Generating 1-4 interactions: fudge = 0.5 +66: +66: Setting gen_seed to -377497667 +66: +66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -269919,8 +270103,10 @@ 66: Net Acceleration in Y direction, will not be corrected 66: Net Acceleration in Z direction, will not be corrected 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -269935,11 +270121,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.684 0.342 200.0 +66: Time: 0.046 0.023 199.3 66: (ns/day) (hour/ns) -66: Performance: 4.544 5.282 +66: Performance: 67.812 0.354 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (404 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (29 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -269957,25 +270143,25 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generated 3 of the 3 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: +66: Excluding 2 bonded neighbours molecule type 'SOL' +66: Generating 1-4 interactions: fudge = 0.5 +66: +66: Setting gen_seed to -52465735 +66: +66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: Net Acceleration in X direction, will not be corrected 66: Net Acceleration in Y direction, will not be corrected 66: Net Acceleration in Z direction, will not be corrected -66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to -1900106241 -66: -66: Velocities were taken from a Maxwell distribution at 0 K 66: 66: This run will generate roughly 0 Mb of data 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used 66: Using 1 MPI process @@ -269990,19 +270176,19 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.040 0.020 199.4 +66: Time: 0.034 0.017 199.0 66: (ns/day) (hour/ns) -66: Performance: 77.159 0.311 +66: Performance: 89.801 0.267 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (39 ms) -66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (484 ms total) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (23 ms) +66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (169 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 28 tests from 7 test suites ran. (14743 ms total) +66: [==========] 28 tests from 7 test suites ran. (3577 ms total) 66: [ PASSED ] 27 tests. 66: [ SKIPPED ] 1 test, listed below: 66: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -66/89 Test #66: MdrunTestsOneRank ............................ Passed 15.31 sec +66/89 Test #66: MdrunTestsOneRank ............................ Passed 4.09 sec test 67 Start 67: MdrunTestsTwoRanks @@ -270013,7 +270199,7 @@ 67: [----------] Global test environment set-up. 67: [----------] 1 test from CompelTest 67: [ RUN ] CompelTest.SwapCanRun -67: Setting the LD random seed to -67319041 +67: Setting the LD random seed to -1753219237 67: 67: Generated 330891 of the 330891 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 @@ -270052,13 +270238,6 @@ 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 67: -67: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 67: Removing center of mass motion in the presence of position restraints 67: might cause artifacts. When you are using position restraints to @@ -270070,10 +270249,17 @@ 67: You might want to consider using PME electrostatics. 67: 67: -67: This run will generate roughly 1 Mb of data 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 1 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Update groups can not be used for this system because there are three or more consecutively coupled constraints 67: @@ -270097,20 +270283,16 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 4.2%. -67: The balanceable part of the MD step is 24%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.0%. +67: Average load imbalance: 0.9%. +67: The balanceable part of the MD step is 18%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.2%. 67: 67: -67: NOTE: 14 % of the run time was spent in domain decomposition, -67: 14 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.966 0.492 399.9 +67: Time: 8.554 2.139 400.0 67: (ns/day) (hour/ns) -67: Performance: 2.636 9.104 -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Performance: 0.606 39.605 +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 67: @@ -270133,15 +270315,12 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 6 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.324 0.331 399.8 +67: Time: 1.244 0.311 399.8 67: (ns/day) (hour/ns) -67: Performance: 3.913 6.133 -67: [ OK ] CompelTest.SwapCanRun (1772 ms) -67: [----------] 1 test from CompelTest (1772 ms total) +67: Performance: 4.166 5.760 +67: [ OK ] CompelTest.SwapCanRun (3042 ms) +67: [----------] 1 test from CompelTest (3042 ms total) 67: 67: [----------] 6 tests from BondedInteractionsTest 67: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -270150,6 +270329,11 @@ 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: +67: Setting the LD random seed to -4657 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -270168,14 +270352,9 @@ 67: 67: 67: There were 3 NOTEs -67: Setting the LD random seed to 788133855 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270189,18 +270368,25 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: +67: NOTE: 24 % of the run time was spent in domain decomposition, +67: 22 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: +67: NOTE: 6 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.002 0.001 375.9 +67: Time: 0.003 0.001 386.3 67: (ns/day) (hour/ns) -67: Performance: 144.291 0.166 -67: [ OK ] BondedInteractionsTest.NormalBondWorks (10 ms) +67: Performance: 131.610 0.182 +67: [ OK ] BondedInteractionsTest.NormalBondWorks (9 ms) +67: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: [ RUN ] BondedInteractionsTest.TabulatedBondWorks -67: Setting the LD random seed to 1035689471 +67: Setting the LD random seed to -574626337 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -270225,7 +270411,7 @@ 67: This run will generate roughly 0 Mb of data 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270239,22 +270425,22 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 15 % of the run time was spent in domain decomposition, -67: 14 % of the run time was spent in pair search, +67: NOTE: 26 % of the run time was spent in domain decomposition, +67: 22 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 371.7 +67: Time: 0.002 0.001 387.7 67: (ns/day) (hour/ns) -67: Performance: 298.630 0.080 -67: [ OK ] BondedInteractionsTest.TabulatedBondWorks (22 ms) +67: Performance: 141.420 0.170 +67: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) 67: [ RUN ] BondedInteractionsTest.NormalAngleWorks +67: Setting the LD random seed to -662876929 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to 1539307002 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -270279,7 +270465,7 @@ 67: This run will generate roughly 0 Mb of data 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270293,18 +270479,25 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: +67: NOTE: 27 % of the run time was spent in domain decomposition, +67: 21 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: +67: NOTE: 5 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.019 0.005 397.5 +67: Time: 0.002 0.001 386.9 67: (ns/day) (hour/ns) -67: Performance: 17.982 1.335 -67: [ OK ] BondedInteractionsTest.NormalAngleWorks (23 ms) +67: Performance: 150.057 0.160 +67: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 67: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -1076107820 +67: Setting the LD random seed to -807617153 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -270318,6 +270511,8 @@ 67: molecules in the same moleculetype definition by mistake. Run with -v to 67: get information for each atom. 67: +67: +67: This run will generate roughly 0 Mb of data 67: Number of degrees of freedom in T-Coupling group rest is 9.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: @@ -270326,10 +270521,8 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270343,27 +270536,28 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 49 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, +67: NOTE: 26 % of the run time was spent in domain decomposition, +67: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.049 0.012 399.3 +67: Time: 0.002 0.001 387.2 67: (ns/day) (hour/ns) -67: Performance: 7.096 3.382 -67: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (42 ms) +67: Performance: 141.558 0.170 +67: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 67: [ RUN ] BondedInteractionsTest.NormalDihedralWorks -67: Setting the LD random seed to -975702081 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'butane' -67: 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: +67: Setting the LD random seed to -335573389 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'butane' +67: +67: This run will generate roughly 0 Mb of data 67: 67: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -270382,7 +270576,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270391,28 +270585,27 @@ 67: 67: Using 2 OpenMP threads per MPI process 67: -67: This run will generate roughly 0 Mb of data 67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/butane1.gro' 67: 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 48 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, +67: NOTE: 25 % of the run time was spent in domain decomposition, +67: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.048 0.012 399.2 +67: Time: 0.003 0.001 387.8 67: (ns/day) (hour/ns) -67: Performance: 7.132 3.365 -67: [ OK ] BondedInteractionsTest.NormalDihedralWorks (47 ms) +67: Performance: 133.698 0.180 +67: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 67: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -542443521 +67: Setting the LD random seed to -301998209 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -270434,10 +270627,10 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270446,23 +270639,24 @@ 67: 67: Using 2 OpenMP threads per MPI process 67: -67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/test[ OK ] BondedInteractionsTest.TabulatedDihedralWorks (23 ms) -67: utils/simulationdatabase/butane1.gro' +67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/butane1.gro' 67: 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 13 % of the run time was spent in domain decomposition, -67: 10 % of the run time was spent in pair search, +67: NOTE: 24 % of the run time was spent in domain decomposition, +67: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 377.2 +67: Time: 0.003 0.001 388.8 67: (ns/day) (hour/ns) -67: Performance: 229.505 0.105 -67: [----------] 6 tests from BondedInteractionsTest (176 ms total) +67: Performance: 128.872 0.186 +67: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (8 ms) +67: [----------] 6 tests from BondedInteractionsTest (42 ms total) 67: 67: [----------] 2 tests from BoxDeformationTest +67: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -270477,13 +270671,22 @@ 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin -67: Setting the LD random seed to -1617707009 +67: Setting the LD random seed to -738335489 +67: +67: Generated 1 of the 1 non-bonded parameter combinations +67: +67: Excluding 1 bonded neighbours molecule type 'Argon' +67: +67: Setting gen_seed to -86532609 +67: +67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270492,34 +270695,20 @@ 67: 67: Using 2 OpenMP threads per MPI process 67: -67: -67: Generated 1 of the 1 non-bonded parameter combinations -67: -67: Excluding 1 bonded neighbours molecule type 'Argon' -67: -67: Setting gen_seed to -541332513 -67: -67: Velocities were taken from a Maxwell distribution at 0 K -67: -67: This run will generate roughly 0 Mb of data 67: starting mdrun 'Argon' 67: 0 steps, 0.0 ps. 67: -67: NOTE: 21 % of the run time was spent in domain decomposition, -67: 15 % of the run time was spent in pair search, +67: NOTE: 24 % of the run time was spent in domain decomposition, +67: 22 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 6 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 280.5 +67: Time: 0.003 0.001 349.6 67: (ns/day) (hour/ns) -67: Performance: 632.992 0.038 +67: Performance: 241.552 0.099 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (20 ms) +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (13 ms) 67: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances -67: Setting the LD random seed to 913784811 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -270529,6 +270718,7 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (10) 67: +67: Setting the LD random seed to -1781074193 67: 67: Generated 330891 of the 330891 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 @@ -270548,7 +270738,7 @@ 67: This run will generate roughly 0 Mb of data 67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270561,39 +270751,34 @@ 67: 20 steps, 0.0 ps. 67: 67: Writing final coordinates. -67: [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1139 ms) -67: [----------] 2 tests from BoxDeformationTest (1160 ms total) -67: -67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 67: 67: 67: Dynamic load balancing report: -67: DLB got disabled because it was unsuitable to use. -67: Average load imbalance: 25.6%. -67: The balanceable part of the MD step is 21%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 5.3%. -67: -67: NOTE: 5.3 % of the available CPU time was lost due to load imbalance -67: in the domain decomposition. -67: You can consider manually changing the decomposition (option -dd); -67: e.g. by using fewer domains along the box dimension in which there is -67: considerable inhomogeneity in the simulated system. +67: DLB was off during the run due to low measured imbalance. +67: Average load imbalance: 1.3%. +67: The balanceable part of the MD step is 47%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.6%. +67: 67: 67: Core t (s) Wall t (s) (%) -67: Time: 2.567 0.650 395.1 +67: Time: 0.199 0.050 399.1 67: (ns/day) (hour/ns) -67: Performance: 5.585 4.298 +67: Performance: 72.612 0.331 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (439 ms) +67: [----------] 2 tests from BoxDeformationTest (453 ms total) +67: +67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest +67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -4458524 +67: Setting the LD random seed to -1484062859 +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: @@ -270608,6 +270793,14 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: +67: Estimate for the relative computational load of the PME mesh part: 0.94 +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -270616,15 +270809,7 @@ 67: 67: 67: There were 3 NOTEs -67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: -67: Estimate for the relative computational load of the PME mesh part: 0.94 -67: -67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270638,16 +270823,19 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 40 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: 67: Core t (s) Wall t (s) (%) -67: Time: 2.413 0.603 399.9 +67: Time: 0.096 0.024 397.2 67: (ns/day) (hour/ns) -67: Performance: 0.716 33.517 +67: Performance: 17.946 1.337 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -1111524353 +67: Setting the LD random seed to -37102665 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 @@ -270662,8 +270850,6 @@ 67: For energy conservation with LINCS, lincs_iter should be 2 or larger. 67: 67: -67: Number of degrees of freedom in T-Coupling group rest is 54.00 -67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 67: Calculating fourier grid dimensions for X Y Z @@ -270671,17 +270857,19 @@ 67: 67: Estimate for the relative computational load of the PME mesh part: 0.94 67: -67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: -67: The optimal PME mesh load for parallel simulations is 67: This run will generate roughly 0 Mb of data -67: below 0.5 +67: Number of degrees of freedom in T-Coupling group rest is 54.00 +67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +67: +67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: +67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, 67: for higher performance, increase the cut-off and the PME grid spacing. 67: 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270695,42 +270883,38 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 38 % of the run time was spent in domain decomposition, -67: 9 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 14 % of the run time was spent communicating energies, +67: NOTE: 39 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.428 0.107 399.5 +67: Time: 0.069 0.017 396.4 67: (ns/day) (hour/ns) -67: Performance: 4.033 5.950 +67: Performance: 24.945 0.962 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 67: 67: 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 67: 67: 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1620 ms) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (546 ms) 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 +67: Setting the LD random seed to -33556525 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -32047233 +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: @@ -270745,12 +270929,6 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: -67: Estimate for the relative computational load of the PME mesh part: 0.94 -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -270758,10 +270936,16 @@ 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: +67: Estimate for the relative computational load of the PME mesh part: 0.94 +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270774,27 +270958,23 @@ 67: 4 steps, 0.0 ps. 67: 67: Writing final coordinates. -67: Setting the LD random seed to 1018159002 -67: -67: NOTE: 35 % of the run time was spent in domain decomposition, -67: 8 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 9 % of the run time was spent communicating energies, +67: NOTE: 41 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.461 0.115 399.6 +67: Time: 0.099 0.025 398.1 67: (ns/day) (hour/ns) -67: Performance: 3.744 6.410 +67: Performance: 17.395 1.380 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: +67: Setting the LD random seed to -1092686849 +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: @@ -270806,15 +270986,17 @@ 67: For energy conservation with LINCS, lincs_iter should be 2 or larger. 67: 67: -67: Number of degrees of freedom in T-Coupling group rest is 54.00 -67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 67: Calculating fourier grid dimensions for X Y Z 67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: Number of degrees of freedom in T-Coupling group rest is 54.00 +67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: Estimate for the relative computational load of the PME mesh part: 0.94 67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -270822,10 +271004,8 @@ 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 67: Can not increase nstlist because an NVE ensemble is used @@ -270841,40 +271021,39 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 10 % of the run time was spent in domain decomposition, -67: 5 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) +67: NOTE: 41 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.666 0.417 399.9 +67: Time: 0.082 0.021 397.4 67: (ns/day) (hour/ns) -67: Performance: 1.037 23.147 +67: Performance: 20.848 1.151 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file +67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file +67: 67: 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (847 ms) -67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (2471 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (87 ms) +67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (635 ms total) 67: 67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 +67: Setting the LD random seed to -1074896969 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to 2078064575 +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: @@ -270885,14 +271064,14 @@ 67: Pull group 2 'SecondWaterMolecule' has 3 atoms 67: Number of degrees of freedom in T-Coupling group rest is 9.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: 67: Pull group natoms pbc atom distance at start reference at t=0 67: 1 3 2 67: 2 3 5 1.112 nm 1.000 nm +67: 67: This run will generate roughly 0 Mb of data 67: 67: There was 1 NOTE -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -270906,40 +271085,40 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 56 % of the run time was spent communicating energies, +67: NOTE: 47 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.072 0.024 300.2 +67: Time: 0.095 0.024 397.8 67: (ns/day) (hour/ns) -67: Performance: 18.102 1.326 +67: Performance: 18.093 1.326 67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingISetting the LD random seed to -1509949713 -67: sNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: +67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: +67: Setting the LD random seed to -253972804 +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: turning H bonds into constraints... -67: 67: Pull group 1 'FirstWaterMolecule' has 3 atoms 67: Pull group 2 'SecondWaterMolecule' has 3 atoms 67: Number of degrees of freedom in T-Coupling group rest is 9.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +67: +67: This run will generate roughly 0 Mb of data 67: Pull group natoms pbc atom distance at start reference at t=0 67: 1 3 2 67: 2 3 5 1.112 nm 1.000 nm -67: This run will generate roughly 0 Mb of data 67: 67: There was 1 NOTE -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 67: Can not increase nstlist because an NVE ensemble is used @@ -270955,27 +271134,27 @@ 67: 67: Writing final coordinates. 67: -67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 -67: -67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 NOTE: 59 % of the run time was spent communicating energies, +67: NOTE: 48 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.080 0.020 395.9 +67: Time: 0.150 0.038 398.6 67: (ns/day) (hour/ns) -67: Performance: 21.396 1.122 +67: Performance: 11.466 2.093 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: +67: +67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (180 ms) -67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (187 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (80 ms) +67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (81 ms total) 67: 67: [----------] 12 tests from FreezeWorks/FreezeGroupTest 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -271009,8 +271188,6 @@ 67: contribute to the mass of the COM along frozen dimensions and therefore 67: the COMM correction will be too small. 67: -67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: @@ -271019,11 +271196,7 @@ 67: determining the Verlet buffer size 67: 67: -67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -271031,12 +271204,18 @@ 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -271053,30 +271232,23 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 8.8%. -67: The [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (636 ms) -67: -67: -67: balanceable part of the MD step is 60%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 5.2%. +67: Average load imbalance: 3.7%. +67: The balanceable part of the MD step is 63%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 2.4%. 67: -67: NOTE: 5.2 % of the available CPU time was lost due to load imbalance -67: in the domain decomposition. -67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -67: You can also consider manually changing the decomposition (option -dd); -67: e.g. by using fewer domains along the box dimension in which there is -67: considerable inhomogeneity in the simulated system. 67: -67: NOTE: 14 % of the run time was spent in domain decomposition, -67: 5 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) +67: NOTE: 43 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 2.184 0.546 399.9 +67: Time: 0.092 0.023 398.1 67: (ns/day) (hour/ns) -67: Performance: 1.423 16.861 +67: Performance: 33.833 0.709 67: 67: +67: +67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (40 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -271110,11 +271282,11 @@ 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: NVE simulation: will use the initial temperature of 318.937 K for 67: determining the Verlet buffer size 67: +67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 67: 67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -271123,18 +271295,18 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -271151,27 +271323,25 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 2.4%. -67: The balanceable part of the MD step is 2%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.0%. +67: Average load imbalance: 0.6%. +67: The balanceable part of the MD step is 51%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.3%. 67: 67: -67: -67: -67: NOTE: 61 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 15 % of the run time was spent communicating energies, +67: NOTE: 45 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.102 0.033 304.7 +67: Time: 0.145 0.036 398.5 67: (ns/day) (hour/ns) -67: Performance: 23.213 1.034 +67: Performance: 21.434 1.120 67: 67: 67: +67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (53 ms) +67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 +67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 67: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -271181,8 +271351,6 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (147 ms) -67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 67: Generated 2145 of the 2145 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 67: @@ -271199,8 +271367,7 @@ 67: 67: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: There are 3 atoms that are frozen along less then 3 dimensions and part -67: of COMM rem -67: oval group(s), due to limitations in the code these still +67: of COMM removal group(s), due to limitations in the code these still 67: contribute to the mass of the COM along frozen dimensions and therefore 67: the COMM correction will be too small. 67: @@ -271211,13 +271378,8 @@ 67: NVE simulation: will use the initial temperature of 318.937 K for 67: determining the Verlet buffer size 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -67: -67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -271225,12 +271387,18 @@ 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -271247,35 +271415,25 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 45.4%. -67: The balanceable part of the MD step is 37%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 16.6%. -67: -67: NOTE: 16.6 % of the available CPU time was lost due to load imbalance -67: in the domain decomposition. -67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -67: You can also consider manually changing the decomposition (option -dd); -67: e.g. by using fewer domains along the box dimension in which there is -67: considerable inhomogeneity in the simulated system. -67: -67: NOTE: 13 % of the run time was spent in domain decomposition, -67: 3 % of the run time was spent in pair search, -67: you migh +67: Average load imbalance: 3.6%. +67: The balanceable part of the MD step is 65%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 2.3%. 67: -67: t want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 8 % of the run time was spent communicating energies, +67: NOTE: 41 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.060 0.273 388.4 +67: Time: 0.074 0.019 397.2 67: (ns/day) (hour/ns) -67: Performance: 2.849 8.424 +67: Performance: 41.748 0.575 +67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (407 ms) -67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 67: 67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (34 ms) +67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 +67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 67: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -271285,8 +271443,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -271305,7 +271463,6 @@ 67: contribute to the mass of the COM along frozen dimensions and therefore 67: the COMM correction will be too small. 67: -67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: @@ -271313,6 +271470,7 @@ 67: NVE simulation: will use the initial temperature of 318.937 K for 67: determining the Verlet buffer size 67: +67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 67: 67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -271332,7 +271490,7 @@ 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -271347,29 +271505,25 @@ 67: Writing final coordinates. 67: 67: -67: -67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 6.0%. -67: The balanceable part of the MD step is 1%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.1%. -67: +67: Average load imbalance: 2.7%. +67: The balanceable part of the MD step is 67%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.8%. 67: -67: NOTE: 43 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 25 % of the run time was spent communicating energies, +67: NOTE: 42 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.183 0.046 398.9 +67: Time: 0.091 0.023 398.1 67: (ns/day) (hour/ns) -67: Performance: 16.940 1.417 +67: Performance: 34.119 0.703 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (152 ms) +67: +67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (39 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -271382,15 +271536,14 @@ 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -67: Generating 1-4 interactions: fudge = 0.5 67: 67: turning H bonds into constraints... 67: -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) @@ -271408,6 +271561,7 @@ 67: NVE simulation: will use the initial temperature of 318.937 K for 67: determining the Verlet buffer size 67: +67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 67: 67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -271416,18 +271570,18 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGro -67: upTest_WithinTolerances_4_input.mdp]: +67: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: -67: This run will generate roughly 0 Mb of data 67: 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -271438,33 +271592,33 @@ 67: 67: starting mdrun 'Alanine-dipeptide' 67: 8 steps, 0.0 ps. -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (81 ms) -67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) -67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 -67: -67: 67: 67: Writing final coordinates. 67: 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 3.7%. -67: The balanceable part of the MD step is 49%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.8%. +67: Average load imbalance: 2.3%. +67: The balanceable part of the MD step is 68%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.5%. 67: 67: -67: NOTE: 47 % of the run time was spent communicating energies, +67: NOTE: 41 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.054 0.014 397.0 +67: Time: 0.079 0.020 397.5 67: (ns/day) (hour/ns) -67: Performance: 56.887 0.422 +67: Performance: 38.898 0.617 +67: 67: 67: 67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (37 ms) +67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 +67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) +67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 +67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 67: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -271474,9 +271628,14 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: +67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations 67: -67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 2145 of the 2145 1-4 parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +67: +67: turning H bonds into constraints... 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal @@ -271490,11 +271649,6 @@ 67: the COMM correction will be too small. 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 -67: Generated 2145 of the 2145 1-4 parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -67: -67: turning H bonds into constraints... 67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 67: @@ -271510,12 +271664,12 @@ 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -271530,22 +271684,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 48 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you migh -67: -67: t want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 19 % of the run time was spent communicating energies, +67: NOTE: 39 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.199 0.056 357.0 +67: Time: 0.069 0.017 397.5 67: (ns/day) (hour/ns) -67: Performance: 13.923 1.724 +67: Performance: 44.930 0.534 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (166 ms) +67: +67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (40 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -271566,17 +271716,7 @@ 67: 67: turning H bonds into constraints... 67: -67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGro -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -67: -67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data -67: upTest_WithinTolerances_7_input.mdp]: +67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) 67: @@ -271589,16 +271729,26 @@ 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: +67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -271613,18 +271763,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 25 % of the run time was spent communicating energies, +67: NOTE: 42 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: -67: -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.059 0.027 215.2 +67: Time: 0.092 0.023 398.2 67: (ns/day) (hour/ns) -67: Performance: 28.405 0.845 +67: Performance: 33.509 0.716 +67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (105 ms) +67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (46 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -271636,8 +271786,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generated 2145 of the 2145 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -271666,18 +271816,18 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -271692,22 +271842,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 11 % of the run time was spent in domain decomposition, -67: 3 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 13 % of the run time was spent communicating energies, +67: NOTE: 41 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.078 0.271 398.2 -67: +67: Time: 0.109 0.027 398.3 67: (ns/day) (hour/ns) -67: Performance: 2.873 8.354 +67: Performance: 28.488 0.842 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (341 ms) +67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (50 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -271743,24 +271889,24 @@ 67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 67: -67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 67: @@ -271775,22 +271921,18 @@ 67: 67: Writing final coordinates. 67: -67: -67: -67: NOTE: 28 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 30 % of the run time was spent communicating energies, +67: NOTE: 41 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.192 0.049 390.2 +67: Time: 0.066 0.017 397.2 67: (ns/day) (hour/ns) -67: Performance: 15.771 1.522 +67: Performance: 46.816 0.513 +67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (181 ms) +67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (74 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -271826,24 +271968,24 @@ 67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 67: -67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 67: @@ -271857,20 +271999,21 @@ 67: 8 steps, 0.0 ps. 67: 67: Writing final coordinates. -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (571 ms) -67: 67: -67: -67: NOTE: 27 % of the run time was spent communicating energies, +67: NOTE: 42 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.772 0.446 397.7 +67: Time: 0.083 0.021 397.8 67: (ns/day) (hour/ns) -67: Performance: 1.745 13.751 +67: Performance: 37.298 0.643 +67: 67: 67: 67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (79 ms) +67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 +67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 67: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -271880,8 +272023,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -271889,17 +272032,6 @@ 67: 67: turning H bonds into constraints... 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -67: -67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data -67: Generating 1-4 interactions: fudge = 0.5 -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal 67: group(s), removing these atoms from the COMM removal group(s) @@ -271913,6 +272045,8 @@ 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -271922,7 +272056,15 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 67: @@ -271937,21 +272079,22 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 11 % of the run time was spent communicating energies, +67: NOTE: 43 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.592 0.400 397.8 +67: Time: 0.087 0.022 397.7 67: (ns/day) (hour/ns) -67: Performance: 1.942 12.356 +67: Performance: 35.642 0.673 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (533 ms) -67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (3341 ms total) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (79 ms) +67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (576 ms total) 67: 67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest +67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -271967,10 +272110,12 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 -67: Generated 3 of the 3 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Generated 3 of the 3 1-4 parameter combinations 67: +67: Excluding 2 bonded neighbours molecule type 'SOL' 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -271979,7 +272124,13 @@ 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: Setting gen_seed to -807685139 +67: +67: Velocities were taken from a Maxwell distribution at 0 K +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -271988,15 +272139,6 @@ 67: 67: Using 2 OpenMP threads per MPI process 67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Setting gen_seed to -608180321 -67: -67: Velocities were taken from a Maxwell distribution at 0 K -67: -67: This run will generate roughly 0 Mb of data 67: starting mdrun 'spc2' 67: 8 steps, 0.0 ps. 67: @@ -272005,27 +272147,22 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 19.9%. -67: The balanceable part of the MD step is 45%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 8.9%. -67: -67: NOTE: 8.9 % of the available CPU time was lost due to load imbalance -67: in the domain decomposition. -67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -67: You can also consider manually changing the decomposition (option -dd); -67: e.g. by using fewer domains along the box dimension in which there is -67: considerable inhomogeneity in the simulated system. +67: Average load imbalance: 0.1%. +67: The balanceable part of the MD step is 62%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.1%. 67: -67: NOTE: 65 % of the run time was spent communicating energies, +67: +67: NOTE: 43 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.070 0.026 275.0 +67: Time: 0.076 0.019 398.1 67: (ns/day) (hour/ns) -67: Performance: 60.956 0.394 +67: Performance: 81.760 0.294 67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (48 ms) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (27 ms) +67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -272041,9 +272178,16 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 -67: Generated 3 of the 3 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Generated 3 of the 3 1-4 parameter combinations +67: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to -805371969 +67: +67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 67: Net Acceleration in X direction, will not be corrected @@ -272051,7 +272195,9 @@ 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because verlet-buffer-tolerance is not set or used 67: Using 2 MPI processes @@ -272060,16 +272206,6 @@ 67: 67: Using 2 OpenMP threads per MPI process 67: -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Setting gen_seed to 671055387 -67: -67: Velocities were taken from a Maxwell distribution at 0 K -67: -67: This run will generate roughly 0 Mb of data 67: starting mdrun 'spc2' 67: 8 steps, 0.0 ps. 67: @@ -272078,25 +272214,21 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 2.6%. +67: Average load imbalance: 0.2%. 67: The balanceable part of the MD step is 60%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.6%. -67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (490 ms) -67: +67: Part of the total run time spent waiting due to load imbalance: 0.1%. 67: -67: NOTE: 16 % of the run time was spent in domain decomposition, -67: 6 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 6 % of the run time was spent communicating energies, +67: NOTE: 45 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.723 0.431 399.9 +67: Time: 0.102 0.026 398.4 67: (ns/day) (hour/ns) -67: Performance: 3.609 6.649 +67: Performance: 60.572 0.396 67: +67: +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (32 ms) 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -272114,17 +272246,15 @@ 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: 67: Generated 3 of the 3 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 1-4 parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -1107304706 +67: Setting gen_seed to -4542723 67: 67: Velocities were taken from a Maxwell distribution at 0 K -67: -67: This run will generate roughly 0 Mb of data 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -272133,7 +272263,9 @@ 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -272145,28 +272277,27 @@ 67: starting mdrun 'spc2' 67: 8 steps, 0.0 ps. 67: -67: 67: Writing final coordinates. 67: 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 7.0%. -67: The balanceable part of the MD step is 46%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 3.2%. +67: Average load imbalance: 0.2%. +67: The balanceable part of the MD step is 68%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.1%. 67: 67: -67: NOTE: 7 % of the run time was spent communicating energies, +67: NOTE: 42 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.039 0.260 399.8 +67: Time: 0.067 0.017 397.5 67: (ns/day) (hour/ns) -67: Performance: 5.983 4.011 +67: Performance: 91.863 0.261 +67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (340 ms) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (23 ms) 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 -67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -272182,17 +272313,16 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: +67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to 970881022 +67: Setting gen_seed to 1839161087 67: 67: Velocities were taken from a Maxwell distribution at 0 K -67: -67: This run will generate roughly 0 Mb of data -67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 67: Net Acceleration in X direction, will not be corrected @@ -272200,7 +272330,9 @@ 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 67: Can not increase nstlist because verlet-buffer-tolerance is not set or used 67: Using 2 MPI processes @@ -272213,33 +272345,33 @@ 67: 8 steps, 0.0 ps. 67: 67: Writing final coordinates. -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (63 ms) -67: 67: 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.3%. -67: The balanceable part of the MD step is 44%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.6%. +67: Average load imbalance: 0.3%. +67: The balanceable part of the MD step is 66%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.2%. 67: 67: -67: NOTE: 52 % of the run time was spent communicating energies, +67: NOTE: 43 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.143 0.036 399.0 +67: Time: 0.076 0.019 398.2 67: (ns/day) (hour/ns) -67: Performance: 43.321 0.554 +67: Performance: 81.200 0.296 +67: 67: -67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (952 ms total) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (26 ms) +67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (111 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 28 tests from 7 test suites ran. (10558 ms total) +67: [==========] 28 tests from 7 test suites ran. (5408 ms total) 67: [ PASSED ] 27 tests. 67: [ SKIPPED ] 1 test, listed below: 67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -67/89 Test #67: MdrunTestsTwoRanks ........................... Passed 11.16 sec +67/89 Test #67: MdrunTestsTwoRanks ........................... Passed 5.92 sec test 68 Start 68: MdrunSingleRankAlgorithmsTests @@ -272266,7 +272398,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.023 to 1.158 68: @@ -272282,7 +272414,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 200 steps, 0.4 ps. -68: Setting the LD random seed to -140120322 +68: Setting the LD random seed to -84008964 68: 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -272315,11 +272447,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.4 +68: Time: 0.056 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 967.215 0.025 -68: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (120 ms) -68: [----------] 1 test from DispersionCorrectionTest (120 ms total) +68: Performance: 1226.778 0.020 +68: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (77 ms) +68: [----------] 1 test from DispersionCorrectionTest (77 ms total) 68: 68: [----------] 1 test from OriresTest 68: [ RUN ] OriresTest.OriresCanRun @@ -272333,7 +272465,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 68: Changing nstlist from 10 to 25, rlist from 1.07 to 1.203 68: @@ -272347,7 +272479,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 68: 10 steps, 0.0 ps. -68: Setting the LD random seed to -421921794 +68: Setting the LD random seed to -6431250 68: 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -272373,15 +272505,12 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 16 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.237 0.119 199.9 +68: Time: 0.048 0.024 199.0 68: (ns/day) (hour/ns) -68: Performance: 16.006 1.499 -68: [ OK ] OriresTest.OriresCanRun (975 ms) -68: [----------] 1 test from OriresTest (975 ms total) +68: Performance: 78.966 0.304 +68: [ OK ] OriresTest.OriresCanRun (762 ms) +68: [----------] 1 test from OriresTest (762 ms total) 68: 68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 68: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -272401,7 +272530,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -272414,7 +272543,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Dipoles' 68: 20 steps, 0.1 ps. -68: Setting the LD random seed to -1077968577 +68: Setting the LD random seed to -1224802341 68: 68: Generated 1 of the 1 non-bonded parameter combinations 68: @@ -272433,13 +272562,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.431 0.216 199.9 +68: Time: 0.071 0.035 199.5 68: (ns/day) (hour/ns) -68: Performance: 21.025 1.141 +68: Performance: 128.108 0.187 68: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 68: -68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1442 ms) +68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (984 ms) 68: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 68: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 68: The supported numbers are > 1. @@ -272471,7 +272600,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -272484,7 +272613,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Dipoles' 68: 20 steps, 0.1 ps. -68: Setting the LD random seed to -1577517381 +68: Setting the LD random seed to -1076003474 68: 68: Generated 1 of the 1 non-bonded parameter combinations 68: @@ -272501,18 +272630,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.648 0.824 200.0 +68: Time: 0.044 0.022 199.2 68: (ns/day) (hour/ns) -68: Performance: 5.503 4.361 +68: Performance: 203.137 0.118 68: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (1295 ms) -68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (2737 ms total) +68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (347 ms) +68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1332 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 5 tests from 3 test suites ran. (4013 ms total) +68: [==========] 5 tests from 3 test suites ran. (2400 ms total) 68: [ PASSED ] 5 tests. -68/89 Test #68: MdrunSingleRankAlgorithmsTests ............... Passed 4.57 sec +68/89 Test #68: MdrunSingleRankAlgorithmsTests ............... Passed 2.91 sec test 69 Start 69: MdrunNonIntegratorTests @@ -272533,9 +272662,9 @@ 69: 69: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 69: total useful -69: Ewald all geom. 4xM 35.075 35.0752 0.0339 0.0180 -69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (43 ms) -69: [----------] 1 test from NonbondedBenchTest (44 ms total) +69: Ewald all geom. 4xM 15.209 15.2089 0.0783 0.0414 +69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (22 ms) +69: [----------] 1 test from NonbondedBenchTest (22 ms total) 69: 69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -272568,7 +272697,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -272589,9 +272718,9 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -4.7991062e+01 -69: Maximum force = 1.8629750e+02 on atom 13 -69: Norm of force = 8.7721970e+01 +69: Potential Energy = -4.7991047e+01 +69: Maximum force = 1.8629713e+02 on atom 13 +69: Norm of force = 8.7721867e+01 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -272600,7 +272729,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (658 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (385 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -272631,7 +272760,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -272645,7 +272774,7 @@ 69: Polak-Ribiere Conjugate Gradients: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: F-max = 3.02330e+02 on atom 3 +69: F-max = 3.02331e+02 on atom 3 69: F-Norm = 1.18024e+02 69: 69: @@ -272655,9 +272784,9 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -5.5862370e+01 -69: Maximum force = 4.2727301e+02 on atom 13 -69: Norm of force = 1.8452934e+02 +69: Potential Energy = -5.5862484e+01 +69: Maximum force = 4.2726132e+02 on atom 13 +69: Norm of force = 1.8452547e+02 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -272666,7 +272795,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (353 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (358 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -272698,7 +272827,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -272719,9 +272848,9 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 3.1937723e+02 -69: Maximum force = 9.9988623e+03 on atom 9 -69: Norm of force = 4.6166987e+03 +69: Potential Energy = 3.1937714e+02 +69: Maximum force = 9.9988643e+03 on atom 9 +69: Norm of force = 4.6166996e+03 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -272732,7 +272861,7 @@ 69: turning H bonds into constraints... 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (116 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (88 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -272768,7 +272897,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -272792,9 +272921,9 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 1.5174380e+02 -69: Maximum force = 7.4208838e+03 on atom 9 -69: Norm of force = 3.5693002e+03 +69: Potential Energy = 1.5174426e+02 +69: Maximum force = 7.4208862e+03 on atom 9 +69: Norm of force = 3.5692992e+03 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -272805,7 +272934,7 @@ 69: turning H bonds into constraints... 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (142 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (96 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -272843,7 +272972,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -272866,9 +272995,9 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -1.5698462e+02 -69: Maximum force = 4.5705045e+02 on atom 17 -69: Norm of force = 1.8327341e+02 +69: Potential Energy = -1.5698431e+02 +69: Maximum force = 4.5699695e+02 on atom 17 +69: Norm of force = 1.8327127e+02 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 69: @@ -272887,7 +273016,7 @@ 69: Converted 15 Constraints with virtual sites to connections, 7 left 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (27 ms) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (15 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -272929,7 +273058,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -272945,8 +273074,8 @@ 69: Polak-Ribiere Conjugate Gradients: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: F-max = 1.06799e+03 on atom 28 -69: F-Norm = 4.26916e+02 +69: F-max = 1.06801e+03 on atom 28 +69: F-Norm = 4.26922e+02 69: 69: 69: Energy minimization reached the maximum number of steps before the forces @@ -272955,9 +273084,9 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -1.6941095e+02 -69: Maximum force = 2.1832568e+02 on atom 17 -69: Norm of force = 7.9213569e+01 +69: Potential Energy = -1.6941071e+02 +69: Maximum force = 2.1830020e+02 on atom 17 +69: Norm of force = 7.9207704e+01 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 69: @@ -272976,8 +273105,8 @@ 69: Converted 15 Constraints with virtual sites to connections, 7 left 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (43 ms) -69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1347 ms total) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (15 ms) +69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (960 ms total) 69: 69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -273003,7 +273132,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -273030,7 +273159,7 @@ 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (17 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -273054,7 +273183,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -273084,7 +273213,7 @@ 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (14 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -273114,7 +273243,7 @@ 69: There were 3 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -273146,7 +273275,7 @@ 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (25 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -273178,7 +273307,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -273210,7 +273339,7 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (172 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (93 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -273242,7 +273371,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -273266,9 +273395,9 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 1.5625763e+02 -69: Maximum force = 7.5018252e+03 on atom 9 -69: Norm of force = 3.6139025e+03 +69: Potential Energy = 1.5625757e+02 +69: Maximum force = 7.5018242e+03 on atom 9 +69: Norm of force = 3.6139019e+03 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -273277,7 +273406,7 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (167 ms) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (88 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -273315,7 +273444,7 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -273349,9 +273478,9 @@ 69: 69: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 69: but did not reach the requested Fmax < 10. -69: Potential Energy = 5.6111725e+02 -69: Maximum force = 1.2685491e+04 on atom 10 -69: Norm of force = 6.0643622e+03 +69: Potential Energy = 5.6111731e+02 +69: Maximum force = 1.2685497e+04 on atom 10 +69: Norm of force = 6.0643635e+03 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -273360,8 +273489,8 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (181 ms) -69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (579 ms total) +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (89 ms) +69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (290 ms total) 69: 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -273383,7 +273512,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -273413,10 +273542,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.655 0.327 200.0 +69: Time: 0.035 0.018 199.0 69: (ns/day) (hour/ns) -69: Performance: 4.485 5.351 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 83.885 0.286 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -273432,15 +273561,18 @@ 69: trr version: GMX_trn_file (single precision) 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 17 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.012 199.5 +69: Time: 0.001 0.001 188.5 69: (ns/day) (hour/ns) -69: Performance: 126.423 0.190 +69: Performance: 1941.568 0.012 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (369 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (30 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -273460,7 +273592,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -273489,14 +273621,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 19 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.043 0.022 199.7 +69: Time: 0.034 0.017 199.9 69: (ns/day) (hour/ns) -69: Performance: 68.056 0.353 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 85.335 0.281 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -273511,18 +273640,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 12 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 192.8 +69: Time: 0.002 0.001 188.8 69: (ns/day) (hour/ns) -69: Performance: 2245.114 0.011 +69: Performance: 1137.480 0.021 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (44 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (27 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -273537,7 +273663,7 @@ 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 69: @@ -273568,10 +273694,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.301 0.150 199.9 +69: Time: 0.041 0.021 200.0 69: (ns/day) (hour/ns) -69: Performance: 9.771 2.456 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 71.109 0.338 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 69: @@ -273587,18 +273713,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 193.2 +69: Time: 0.001 0.001 200.0 69: (ns/day) (hour/ns) -69: Performance: 2151.797 0.011 +69: Performance: 2518.640 0.010 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (225 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (30 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -273613,7 +273739,7 @@ 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 69: @@ -273644,10 +273770,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.017 199.5 +69: Time: 0.040 0.020 200.0 69: (ns/day) (hour/ns) -69: Performance: 88.864 0.270 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 73.739 0.325 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 69: @@ -273663,18 +273789,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 192.9 +69: Time: 0.001 0.001 194.1 69: (ns/day) (hour/ns) -69: Performance: 2268.260 0.011 +69: Performance: 2596.120 0.009 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (54 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (32 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -273701,7 +273827,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -273733,10 +273859,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.031 0.016 199.3 +69: Time: 0.128 0.064 199.6 69: (ns/day) (hour/ns) -69: Performance: 93.347 0.257 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 22.962 1.045 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -273751,18 +273877,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 192.7 +69: Time: 0.002 0.001 193.0 69: (ns/day) (hour/ns) -69: Performance: 2257.455 0.011 +69: Performance: 1747.686 0.014 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (329 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (427 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -273789,7 +273915,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -273821,10 +273947,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.144 0.572 200.0 +69: Time: 0.047 0.024 199.7 69: (ns/day) (hour/ns) -69: Performance: 2.567 9.350 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 62.165 0.386 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -273839,18 +273965,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 192.9 +69: Time: 0.001 0.001 196.3 69: (ns/day) (hour/ns) -69: Performance: 1945.246 0.012 +69: Performance: 2273.282 0.011 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (934 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (383 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -273872,7 +273998,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 69: @@ -273905,10 +274031,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.206 0.103 199.9 +69: Time: 0.042 0.021 198.9 69: (ns/day) (hour/ns) -69: Performance: 14.222 1.688 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 68.752 0.349 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 69: @@ -273924,15 +274050,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 21 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.041 0.021 199.8 +69: Time: 0.002 0.001 183.9 69: (ns/day) (hour/ns) -69: Performance: 71.210 0.337 +69: Performance: 1693.867 0.014 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (525 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (364 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -273954,7 +274083,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 69: @@ -273987,10 +274116,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 2.065 1.032 200.0 +69: Time: 0.047 0.023 199.8 69: (ns/day) (hour/ns) -69: Performance: 1.423 16.868 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 63.110 0.380 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 69: @@ -274006,18 +274135,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.365 0.183 199.9 +69: Time: 0.001 0.001 195.9 69: (ns/day) (hour/ns) -69: Performance: 8.042 2.984 +69: Performance: 2481.109 0.010 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (1777 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (357 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -274057,7 +274186,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -274101,10 +274230,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.013 199.0 +69: Time: 0.081 0.041 199.8 69: (ns/day) (hour/ns) -69: Performance: 115.605 0.208 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 36.118 0.664 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -274121,18 +274250,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 39 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.551 0.275 200.0 +69: Time: 0.002 0.001 178.5 69: (ns/day) (hour/ns) -69: Performance: 5.332 4.501 +69: Performance: 1325.144 0.018 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (383 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (67 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -274172,7 +274301,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -274215,14 +274344,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 11 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.286 0.143 199.9 +69: Time: 0.084 0.042 199.4 69: (ns/day) (hour/ns) -69: Performance: 10.259 2.339 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 34.734 0.691 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -274239,18 +274365,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 194.5 +69: Time: 0.004 0.002 191.0 69: (ns/day) (hour/ns) -69: Performance: 1542.076 0.016 +69: Performance: 670.140 0.036 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (337 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (70 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -274284,7 +274410,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 69: @@ -274329,10 +274455,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 198.8 +69: Time: 0.047 0.024 199.4 69: (ns/day) (hour/ns) -69: Performance: 145.071 0.165 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 62.265 0.385 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 69: @@ -274350,18 +274476,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 194.1 +69: Time: 0.003 0.002 185.2 69: (ns/day) (hour/ns) -69: Performance: 1187.699 0.020 +69: Performance: 797.075 0.030 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (205 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (184 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -274395,7 +274521,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 69: @@ -274440,10 +274566,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.017 199.2 +69: Time: 0.132 0.066 199.8 69: (ns/day) (hour/ns) -69: Performance: 88.582 0.271 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 22.294 1.077 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 69: @@ -274461,16 +274587,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 13 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 198.9 +69: Time: 0.004 0.002 191.0 69: (ns/day) (hour/ns) -69: Performance: 202.978 0.118 +69: Performance: 771.714 0.031 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (121 ms) -69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (5317 ms total) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (140 ms) +69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2117 ms total) 69: 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -274500,7 +274629,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -274538,10 +274667,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 198.7 +69: Time: 0.067 0.034 199.5 69: (ns/day) (hour/ns) -69: Performance: 97.894 0.245 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 43.650 0.550 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -274556,18 +274685,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 44 % of the run time was spent in pair search, +69: NOTE: 10 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.412 0.206 199.9 +69: Time: 0.005 0.003 186.7 69: (ns/day) (hour/ns) -69: Performance: 7.130 3.366 +69: Performance: 583.943 0.041 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (297 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (60 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -274595,7 +274724,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -274633,10 +274762,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 198.9 +69: Time: 0.056 0.028 199.3 69: (ns/day) (hour/ns) -69: Performance: 102.738 0.234 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 51.870 0.463 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -274651,18 +274780,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 186.5 +69: Time: 0.002 0.002 121.8 69: (ns/day) (hour/ns) -69: Performance: 1372.376 0.017 +69: Performance: 730.534 0.033 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (61 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (53 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -274690,7 +274819,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -274728,10 +274857,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.090 0.045 199.6 +69: Time: 0.041 0.021 198.9 69: (ns/day) (hour/ns) -69: Performance: 32.499 0.738 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 71.109 0.338 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -274746,18 +274875,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 46 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.099 0.050 199.6 +69: Time: 0.003 0.002 170.1 69: (ns/day) (hour/ns) -69: Performance: 29.559 0.812 +69: Performance: 875.457 0.027 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (159 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (46 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -274785,7 +274914,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -274822,14 +274951,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 11 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.326 0.163 199.9 +69: Time: 0.042 0.021 199.1 69: (ns/day) (hour/ns) -69: Performance: 8.996 2.668 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 69.353 0.346 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -274844,18 +274970,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 174.1 +69: Time: 0.002 0.001 166.1 69: (ns/day) (hour/ns) -69: Performance: 1304.658 0.018 +69: Performance: 1240.804 0.019 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (237 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (43 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -274883,7 +275009,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -274920,14 +275046,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 19 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.214 0.107 199.8 +69: Time: 0.055 0.028 198.4 69: (ns/day) (hour/ns) -69: Performance: 13.715 1.750 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 53.395 0.449 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -274942,18 +275065,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 177.8 +69: Time: 0.002 0.001 170.3 69: (ns/day) (hour/ns) -69: Performance: 1090.757 0.022 +69: Performance: 1028.480 0.023 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (196 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (50 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -274981,7 +275104,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275019,10 +275142,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.019 199.2 +69: Time: 0.042 0.021 198.9 69: (ns/day) (hour/ns) -69: Performance: 75.865 0.316 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 68.904 0.348 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275037,18 +275160,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 53 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.203 0.102 199.7 +69: Time: 0.003 0.002 177.2 69: (ns/day) (hour/ns) -69: Performance: 14.421 1.664 +69: Performance: 859.938 0.028 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (194 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (47 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -275076,7 +275199,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275114,10 +275237,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.064 0.032 199.4 +69: Time: 0.094 0.047 199.6 69: (ns/day) (hour/ns) -69: Performance: 45.595 0.526 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 31.271 0.767 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275132,18 +275255,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 178.5 +69: Time: 0.004 0.002 178.8 69: (ns/day) (hour/ns) -69: Performance: 976.477 0.025 +69: Performance: 706.409 0.034 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (85 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (72 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -275171,7 +275294,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275209,10 +275332,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.2 +69: Time: 0.053 0.027 199.3 69: (ns/day) (hour/ns) -69: Performance: 60.827 0.395 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 55.087 0.436 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275227,18 +275350,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 172.8 +69: Time: 0.003 0.002 188.7 69: (ns/day) (hour/ns) -69: Performance: 1141.273 0.021 +69: Performance: 796.663 0.030 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (83 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (52 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -275266,7 +275389,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275304,10 +275427,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.038 0.019 198.7 +69: Time: 0.048 0.024 199.3 69: (ns/day) (hour/ns) -69: Performance: 76.919 0.312 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 60.360 0.398 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275322,18 +275445,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 182.6 +69: Time: 0.004 0.002 178.4 69: (ns/day) (hour/ns) -69: Performance: 813.817 0.029 +69: Performance: 732.793 0.033 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (81 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (48 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -275361,7 +275484,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275399,10 +275522,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.031 0.016 198.5 +69: Time: 0.068 0.034 199.2 69: (ns/day) (hour/ns) -69: Performance: 94.498 0.254 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 43.243 0.555 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275417,18 +275540,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.001 182.4 +69: Time: 0.004 0.002 187.1 69: (ns/day) (hour/ns) -69: Performance: 1010.265 0.024 +69: Performance: 629.982 0.038 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (75 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (59 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -275456,7 +275579,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275494,10 +275617,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 198.8 +69: Time: 0.056 0.028 199.3 69: (ns/day) (hour/ns) -69: Performance: 74.609 0.322 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 51.852 0.463 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275512,15 +275635,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 11 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.024 0.012 195.1 +69: Time: 0.004 0.002 190.1 69: (ns/day) (hour/ns) -69: Performance: 121.453 0.198 +69: Performance: 669.048 0.036 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (70 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (54 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -275548,7 +275674,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275586,10 +275712,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.050 0.025 199.6 +69: Time: 0.065 0.033 199.6 69: (ns/day) (hour/ns) -69: Performance: 58.322 0.412 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 44.934 0.534 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275604,18 +275730,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 183.9 +69: Time: 0.004 0.002 174.1 69: (ns/day) (hour/ns) -69: Performance: 1233.846 0.019 +69: Performance: 707.382 0.034 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (65 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (56 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -275643,7 +275769,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275681,10 +275807,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.4 +69: Time: 0.076 0.038 199.7 69: (ns/day) (hour/ns) -69: Performance: 90.325 0.266 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 38.382 0.625 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275699,15 +275825,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 18 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.003 73.7 +69: Time: 0.002 0.001 182.2 69: (ns/day) (hour/ns) -69: Performance: 498.511 0.048 +69: Performance: 1147.652 0.021 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (46 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (61 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -275735,7 +275864,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275773,10 +275902,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.056 0.028 199.7 +69: Time: 0.072 0.036 199.4 69: (ns/day) (hour/ns) -69: Performance: 52.487 0.457 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 40.656 0.590 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275791,15 +275920,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 12 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.013 197.0 +69: Time: 0.004 0.002 179.0 69: (ns/day) (hour/ns) -69: Performance: 116.442 0.206 +69: Performance: 705.762 0.034 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (85 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (59 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -275827,7 +275959,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275865,10 +275997,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.6 +69: Time: 0.074 0.037 199.7 69: (ns/day) (hour/ns) -69: Performance: 87.366 0.275 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 39.481 0.608 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275887,14 +276019,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 177.3 +69: Time: 0.003 0.002 177.0 69: (ns/day) (hour/ns) -69: Performance: 1115.847 0.022 +69: Performance: 750.377 0.032 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (67 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (60 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -275922,7 +276054,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275960,10 +276092,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 199.6 +69: Time: 0.053 0.026 199.6 69: (ns/day) (hour/ns) -69: Performance: 82.907 0.289 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 55.669 0.431 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -275978,18 +276110,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 185.1 +69: Time: 0.002 0.001 187.7 69: (ns/day) (hour/ns) -69: Performance: 1268.917 0.019 +69: Performance: 1159.969 0.021 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (62 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (47 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -276017,7 +276149,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276055,10 +276187,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.031 0.016 199.6 +69: Time: 0.057 0.029 199.7 69: (ns/day) (hour/ns) -69: Performance: 93.406 0.257 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 51.334 0.468 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276073,18 +276205,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 175.2 +69: Time: 0.003 0.002 170.9 69: (ns/day) (hour/ns) -69: Performance: 1205.360 0.020 +69: Performance: 976.168 0.025 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (72 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (51 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -276112,7 +276244,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276150,10 +276282,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.7 +69: Time: 0.048 0.024 199.6 69: (ns/day) (hour/ns) -69: Performance: 60.533 0.396 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 60.740 0.395 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276168,15 +276300,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 17 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.026 0.013 197.7 +69: Time: 0.002 0.001 183.2 69: (ns/day) (hour/ns) -69: Performance: 111.154 0.216 +69: Performance: 1156.485 0.021 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (79 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (46 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -276204,7 +276339,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276242,10 +276377,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.3 +69: Time: 0.063 0.032 199.2 69: (ns/day) (hour/ns) -69: Performance: 81.014 0.296 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 46.317 0.518 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276260,18 +276395,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 173.2 +69: Time: 0.002 0.001 185.2 69: (ns/day) (hour/ns) -69: Performance: 1072.153 0.022 +69: Performance: 1129.141 0.021 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (73 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (53 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -276299,7 +276434,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276337,10 +276472,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.017 199.3 +69: Time: 0.067 0.034 199.6 69: (ns/day) (hour/ns) -69: Performance: 88.134 0.272 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 43.503 0.552 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276355,18 +276490,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 171.5 +69: Time: 0.003 0.002 169.8 69: (ns/day) (hour/ns) -69: Performance: 1277.601 0.019 +69: Performance: 951.590 0.025 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (64 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (57 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -276394,7 +276529,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276432,10 +276567,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.043 0.022 199.5 +69: Time: 0.070 0.035 199.7 69: (ns/day) (hour/ns) -69: Performance: 68.150 0.352 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 42.060 0.571 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276450,18 +276585,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 173.1 +69: Time: 0.004 0.002 178.7 69: (ns/day) (hour/ns) -69: Performance: 1301.626 0.018 +69: Performance: 725.715 0.033 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (70 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (61 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -276489,7 +276624,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276527,10 +276662,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.056 0.028 199.7 +69: Time: 0.066 0.033 199.6 69: (ns/day) (hour/ns) -69: Performance: 52.496 0.457 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 44.098 0.544 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI process @@ -276545,18 +276680,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 13 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 177.0 +69: Time: 0.002 0.001 164.3 69: (ns/day) (hour/ns) -69: Performance: 1111.619 0.022 +69: Performance: 1006.633 0.024 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (73 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (57 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -276578,7 +276713,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -276617,10 +276752,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 199.1 +69: Time: 0.059 0.030 199.4 69: (ns/day) (hour/ns) -69: Performance: 83.808 0.286 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 49.647 0.483 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -276636,18 +276771,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 174.6 +69: Time: 0.002 0.001 181.2 69: (ns/day) (hour/ns) -69: Performance: 1206.540 0.020 +69: Performance: 1074.210 0.022 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (99 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (79 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -276669,7 +276804,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -276708,10 +276843,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.009 198.5 +69: Time: 0.092 0.046 199.5 69: (ns/day) (hour/ns) -69: Performance: 154.894 0.155 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 31.711 0.757 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -276727,18 +276862,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 177.3 +69: Time: 0.004 0.002 176.2 69: (ns/day) (hour/ns) -69: Performance: 1215.587 0.020 +69: Performance: 729.064 0.033 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (74 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (97 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -276760,7 +276895,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -276799,10 +276934,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.2 +69: Time: 0.057 0.029 199.4 69: (ns/day) (hour/ns) -69: Performance: 74.665 0.321 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 51.024 0.470 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -276818,15 +276953,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 19 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.007 31.9 +69: Time: 0.002 0.001 179.7 69: (ns/day) (hour/ns) -69: Performance: 207.379 0.116 +69: Performance: 1127.488 0.021 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (94 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (79 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -276848,7 +276986,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -276887,10 +277025,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.0 +69: Time: 0.061 0.030 199.4 69: (ns/day) (hour/ns) -69: Performance: 74.745 0.321 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 48.347 0.496 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -276906,18 +277044,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.002 160.5 +69: Time: 0.003 0.001 185.2 69: (ns/day) (hour/ns) -69: Performance: 976.942 0.025 +69: Performance: 1087.868 0.022 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (127 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (79 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -276939,7 +277077,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -276978,10 +277116,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 198.9 +69: Time: 0.059 0.030 199.4 69: (ns/day) (hour/ns) -69: Performance: 96.117 0.250 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 49.376 0.486 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -276997,18 +277135,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 186.1 +69: Time: 0.004 0.002 177.5 69: (ns/day) (hour/ns) -69: Performance: 1234.588 0.019 +69: Performance: 711.796 0.034 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (69 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (79 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -277030,7 +277168,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277069,10 +277207,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.051 0.026 199.2 +69: Time: 0.066 0.033 199.4 69: (ns/day) (hour/ns) -69: Performance: 56.923 0.422 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 44.571 0.538 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277092,14 +277230,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 183.9 +69: Time: 0.003 0.002 184.4 69: (ns/day) (hour/ns) -69: Performance: 1177.934 0.020 +69: Performance: 965.156 0.025 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (93 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (84 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -277121,7 +277259,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277160,10 +277298,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.170 0.085 199.6 +69: Time: 0.084 0.042 199.9 69: (ns/day) (hour/ns) -69: Performance: 17.278 1.389 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 34.832 0.689 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277179,18 +277317,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 40 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.195 0.098 199.3 +69: Time: 0.002 0.001 188.4 69: (ns/day) (hour/ns) -69: Performance: 15.038 1.596 +69: Performance: 1196.000 0.020 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (284 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (91 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -277212,7 +277350,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277251,10 +277389,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.026 0.013 198.8 +69: Time: 0.059 0.029 199.5 69: (ns/day) (hour/ns) -69: Performance: 113.528 0.211 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 49.826 0.482 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277270,18 +277408,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 186.1 +69: Time: 0.005 0.003 188.9 69: (ns/day) (hour/ns) -69: Performance: 1160.187 0.021 +69: Performance: 569.898 0.042 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (62 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (82 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -277303,7 +277441,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277342,10 +277480,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.1 +69: Time: 0.058 0.029 199.7 69: (ns/day) (hour/ns) -69: Performance: 80.691 0.297 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 50.384 0.476 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277361,18 +277499,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 168.4 +69: Time: 0.004 0.002 178.8 69: (ns/day) (hour/ns) -69: Performance: 839.776 0.029 +69: Performance: 742.240 0.032 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (122 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (76 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -277394,7 +277532,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277433,10 +277571,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.1 +69: Time: 0.050 0.025 199.0 69: (ns/day) (hour/ns) -69: Performance: 92.755 0.259 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 58.999 0.407 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277452,18 +277590,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 55 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.046 0.030 153.2 +69: Time: 0.003 0.002 173.3 69: (ns/day) (hour/ns) -69: Performance: 48.742 0.492 +69: Performance: 934.556 0.026 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (121 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (77 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -277485,7 +277623,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277524,10 +277662,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.009 198.6 +69: Time: 0.060 0.030 199.4 69: (ns/day) (hour/ns) -69: Performance: 156.619 0.153 -69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Performance: 49.033 0.489 +69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.864 69: @@ -277543,24 +277681,24 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 173.2 +69: Time: 0.002 0.001 182.4 69: (ns/day) (hour/ns) -69: Performance: 1266.049 0.019 +69: Performance: 1241.805 0.019 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (85 ms) -69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (3543 ms total) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (77 ms) +69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2110 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 58 tests from 5 test suites ran. (11049 ms total) +69: [==========] 58 tests from 5 test suites ran. (5770 ms total) 69: [ PASSED ] 58 tests. -69/89 Test #69: MdrunNonIntegratorTests ...................... Passed 12.55 sec +69/89 Test #69: MdrunNonIntegratorTests ...................... Passed 6.31 sec test 70 Start 70: MdrunTpiTests @@ -277573,7 +277711,7 @@ 70: [ RUN ] Simple/TpiTest.ReproducesOutput/0 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 70: TPI is not implemented for GPUs. 70: @@ -277598,11 +277736,11 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (832 ms) +70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (400 ms) 70: [ RUN ] Simple/TpiTest.ReproducesOutput/1 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 -70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 70: TPI is not implemented for GPUs. 70: @@ -277627,13 +277765,13 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (688 ms) -70: [----------] 2 tests from Simple/TpiTest (1520 ms total) +70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (370 ms) +70: [----------] 2 tests from Simple/TpiTest (770 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (1586 ms total) +70: [==========] 2 tests from 1 test suite ran. (836 ms total) 70: [ PASSED ] 2 tests. -70/89 Test #70: MdrunTpiTests ................................ Passed 2.19 sec +70/89 Test #70: MdrunTpiTests ................................ Passed 1.39 sec test 71 Start 71: MdrunMpiTests @@ -277644,19 +277782,12 @@ 71: [----------] Global test environment set-up. 71: [----------] 4 tests from MimicTest 71: [ RUN ] MimicTest.OneQuantumMol -71: Setting the LD random seed to -504504321 -71: -71: Generated 10 of the 10 non-bonded parameter combinations 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: 71: Generating 1-4 interactions: fudge = 0.5 -71: -71: Generated 10 of the 10 1-4 parameter combinations -71: -71: Excluding 2 bonded neighbours molecule type 'SOL' 71: Number of degrees of freedom in T-Coupling group rest is 21.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: @@ -277671,10 +277802,17 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Setting the LD random seed to 1327976411 +71: +71: Generated 10 of the 10 non-bonded parameter combinations +71: +71: Generated 10 of the 10 1-4 parameter combinations +71: +71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI processes @@ -277688,35 +277826,33 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 44 % of the run time was spent in domain decomposition, -71: 14 % of the run time was spent in pair search, +71: NOTE: 27 % of the run time was spent in domain decomposition, +71: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: -71: NOTE: 26 % of the run time was spent communicating energies, +71: NOTE: 6 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.364 0.091 399.8 +71: Time: 0.003 0.001 382.3 71: (ns/day) (hour/ns) -71: Performance: 0.948 25.325 +71: Performance: 128.302 0.187 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (135 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (10 ms) 71: [ RUN ] MimicTest.AllQuantumMol -71: Setting the LD random seed to -1254622211 -71: -71: Generated 10 of the 10 non-bonded parameter combinations -71: -71: Generated 10 of the 10 1-4 parameter combinations -71: -71: Excluding 2 bonded neighbours molecule type 'SOL' -71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: +71: Setting the LD random seed to -814399620 71: Generating 1-4 interactions: fudge = 0.5 +71: +71: Generated 10 of the 10 non-bonded parameter combinations +71: +71: Generated 10 of the 10 1-4 parameter combinations +71: +71: Excluding 2 bonded neighbours molecule type 'SOL' 71: Number of degrees of freedom in T-Coupling group rest is 21.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: @@ -277731,8 +277867,10 @@ 71: 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI processes @@ -277746,29 +277884,26 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 55 % of the run time was spent in domain decomposition, -71: 23 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in domain decomposition, +71: 14 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: -71: NOTE: 10 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.288 0.072 399.8 +71: Time: 0.003 0.001 390.1 71: (ns/day) (hour/ns) -71: Performance: 1.199 20.014 +71: Performance: 97.916 0.245 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (130 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (7 ms) 71: [ RUN ] MimicTest.TwoQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to 670236239 +71: Setting the LD random seed to -1073791489 +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 10 of the 10 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 10 of the 10 1-4 parameter combinations 71: @@ -277790,7 +277925,7 @@ 71: This run will generate roughly 0 Mb of data 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI processes @@ -277804,26 +277939,26 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 42 % of the run time was spent in domain decomposition, -71: 28 % of the run time was spent in pair search, +71: NOTE: 28 % of the run time was spent in domain decomposition, +71: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: NOTE: 6 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.243 0.061 399.7 +71: Time: 0.003 0.001 385.8 71: (ns/day) (hour/ns) -71: Performance: 1.421 16.889 +71: Performance: 131.276 0.183 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (106 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (9 ms) 71: [ RUN ] MimicTest.BondCuts 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -344987739 +71: Setting the LD random seed to -1209926536 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -277841,22 +277976,22 @@ 71: 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 71: -71: Calculated rlist for 1x1 atom pair-list as 1.051 nm, buffer size 0.051 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 1.039 nm, buffer size 0.039 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: +71: Calculated rlist for 1x1 atom pair-list as 1.051 nm, buffer size 0.051 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 1.039 nm, buffer size 0.039 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: 71: This run will generate roughly 0 Mb of data 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI processes @@ -277870,23 +278005,23 @@ 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 35 % of the run time was spent in domain decomposition, -71: 27 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in domain decomposition, +71: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.305 0.076 399.7 +71: Time: 0.003 0.001 389.9 71: (ns/day) (hour/ns) -71: Performance: 1.133 21.185 +71: Performance: 99.448 0.241 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (133 ms) -71: [----------] 4 tests from MimicTest (509 ms total) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (18 ms) +71: [----------] 4 tests from MimicTest (45 ms total) 71: 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -71: Setting the LD random seed to -304087041 +71: Setting the LD random seed to 1009745086 +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: @@ -277902,17 +278037,17 @@ 71: This run will generate roughly 0 Mb of data 71: 71: There was 1 NOTE -71: Setting the LD random seed to -353239565 +71: Setting the LD random seed to 268431346 +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' -71: Number of degrees of freedom in T-Coupling group System is 9.00 71: 71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +71: Number of degrees of freedom in T-Coupling group System is 9.00 71: 71: Calculated rlist for 1x1 atom pair-list as 1.021 nm, buffer size 0.021 nm 71: @@ -277921,10 +278056,10 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -1409548941 +71: Setting the LD random seed to -184549391 +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: @@ -277943,6 +278078,8 @@ 71: 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -277950,13 +278087,11 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 2 NOTEs -71: Setting the LD random seed to -134217738 +71: Setting the LD random seed to -1048601 +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: @@ -277984,11 +278119,11 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There was 1 NOTE +71: +71: This run will generate roughly 0 Mb of data 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI processes @@ -278001,30 +278136,29 @@ 71: 20 steps, 0.0 ps. 71: 71: Writing final coordinates. -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (910 ms) -71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) -71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 -71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 5.6%. +71: DLB was off during the run due to low measured imbalance. +71: Average load imbalance: 1.0%. 71: The balanceable part of the MD step is 65%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 3.6%. -71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +71: Part of the total run time spent waiting due to load imbalance: 0.6%. 71: 71: -71: NOTE: 6 % of the run time was spent communicating energies, +71: NOTE: 36 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 3.393 0.852 398.3 +71: Time: 0.073 0.018 397.8 71: (ns/day) (hour/ns) -71: Performance: 2.130 11.268 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 99.292 0.242 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (22 ms) +71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 +71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) +71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 +71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) +71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Changing nstlist from 10 to 50, rlist from 1.009 to 1.151 71: @@ -278038,21 +278172,21 @@ 71: 20 steps, 0.0 ps. 71: 71: Writing final coordinates. -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (55 ms) -71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) -71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 71: -71: NOTE: 36 % of the run time was spent communicating energies, +71: NOTE: 39 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.040 0.018 223.0 +71: Time: 0.077 0.019 398.1 71: (ns/day) (hour/ns) -71: Performance: 101.086 0.237 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 93.474 0.257 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (23 ms) +71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 +71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) +71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 +71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) +71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI processes @@ -278068,20 +278202,22 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 20.9%. -71: The balanceable part of the MD step is 22%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 4.6%. -71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +71: DLB was off during the run due to low measured imbalance. +71: Average load imbalance: 0.8%. +71: The balanceable part of the MD step is 18%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.1%. 71: 71: +71: NOTE: 21 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options +71: 71: Core t (s) Wall t (s) (%) -71: Time: 3.287 0.828 396.9 +71: Time: 0.129 0.032 398.7 71: (ns/day) (hour/ns) -71: Performance: 2.191 10.953 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (1200 ms) +71: Performance: 56.206 0.427 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (234 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI processes @@ -278096,14 +278232,14 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.843 0.211 399.7 +71: Time: 0.391 0.098 399.5 71: (ns/day) (hour/ns) -71: Performance: 8.601 2.790 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (339 ms) +71: Performance: 18.517 1.296 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (170 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 71: @@ -278117,17 +278253,17 @@ 71: 20 steps, 0.0 ps. 71: 71: Writing final coordinates. -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (307 ms) -71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: -71: NOTE: 11 % of the run time was spent communicating energies, +71: NOTE: 41 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.041 0.261 399.6 +71: Time: 0.394 0.099 399.5 71: (ns/day) (hour/ns) -71: Performance: 6.964 3.446 -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Performance: 18.401 1.304 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (120 ms) +71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 71: @@ -278143,13 +278279,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.936 0.484 399.8 +71: Time: 0.136 0.034 398.6 71: (ns/day) (hour/ns) -71: Performance: 3.747 6.405 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (609 ms) +71: Performance: 53.173 0.451 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (53 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (3434 ms total) +71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (627 ms total) 71: 71: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 71: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -278189,7 +278325,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Using 2 MPI processes 71: @@ -278208,11 +278344,11 @@ 71: writing lowest energy coordinates. 71: 71: Steepest Descents did not converge to Fmax < 10 in 5 steps. -71: Potential Energy = -4.7990963e+01 -71: Maximum force = 1.8629601e+02 on atom 13 -71: Norm of force = 8.7721907e+01 +71: Potential Energy = -4.7991032e+01 +71: Maximum force = 1.8629765e+02 on atom 13 +71: Norm of force = 8.7722064e+01 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (767 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (395 ms) 71: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -278231,6 +278367,8 @@ 71: Generated 330891 of the 330891 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group System is 27.00 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -278239,8 +278377,6 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 71: COM removal frequency is set to (4). 71: Other settings require a global communication frequency of 100. @@ -278250,7 +278386,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Using 2 MPI processes 71: @@ -278272,11 +278408,13 @@ 71: writing lowest energy coordinates. 71: 71: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -71: Potential Energy = -5.5862366e+01 -71: Maximum force = 4.2726111e+02 on atom 13 -71: Norm of force = 1.8452509e+02 +71: Potential Energy = -5.5862144e+01 +71: Maximum force = 4.2727667e+02 on atom 13 +71: Norm of force = 1.8453053e+02 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (378 ms) +71: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 +71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -278287,8 +278425,6 @@ 71: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 71: setting nstcomm equal to nstcalcenergy for less overhead 71: -71: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (542 ms) -71: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 71: Generated 20503 of the 20503 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 1 71: @@ -278317,7 +278453,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Using 2 MPI processes 71: @@ -278329,8 +278465,6 @@ 71: Steepest Descents: 71: Tolerance (Fmax) = 1.00000e+01 71: Number of steps = 4 -71: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (636 ms) -71: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 71: 71: Energy minimization reached the maximum number of steps before the forces 71: reached the requested precision Fmax < 10. @@ -278338,11 +278472,13 @@ 71: writing lowest energy coordinates. 71: 71: Steepest Descents did not converge to Fmax < 10 in 5 steps. -71: Potential Energy = 3.1937708e+02 -71: Maximum force = 9.9988643e+03 on atom 9 -71: Norm of force = 4.6166990e+03 +71: Potential Energy = 3.1937704e+02 +71: Maximum force = 9.9988633e+03 on atom 9 +71: Norm of force = 4.6166993e+03 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (97 ms) +71: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 +71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -278374,8 +278510,6 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 71: COM removal frequency is set to (4). 71: Other settings require a global communication frequency of 100. @@ -278385,7 +278519,9 @@ 71: 71: 71: There were 5 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: +71: This run will generate roughly 0 Mb of data +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Using 2 MPI processes 71: @@ -278403,17 +278539,17 @@ 71: 71: Energy minimization reached the maximum number of steps before the forces 71: reached the requested precision Fmax < 10. -71: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (546 ms) -71: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 71: 71: writing lowest energy coordinates. 71: 71: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -71: Potential Energy = 1.5174432e+02 -71: Maximum force = 7.4208867e+03 on atom 9 -71: Norm of force = 3.5692995e+03 +71: Potential Energy = 1.5174426e+02 +71: Maximum force = 7.4208862e+03 on atom 9 +71: Norm of force = 3.5692992e+03 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (89 ms) +71: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 +71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -278424,8 +278560,8 @@ 71: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 71: setting nstcomm equal to nstcalcenergy for less overhead 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -278438,6 +278574,8 @@ 71: parametrized only with constraints involving hydrogen atoms. We suggest 71: using constraints = h-bonds instead, this will also improve performance. 71: +71: Number of degrees of freedom in T-Coupling group System is 23.00 +71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: Cleaning up constraints and constant bonded interactions with virtual sites 71: @@ -278446,8 +278584,8 @@ 71: Removed 10 Proper Dih.s with virtual sites, 44 left 71: 71: Converted 15 Constraints with virtual sites to connections, 7 left -71: Number of degrees of freedom in T-Coupling group System is 23.00 -71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -278455,8 +278593,6 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 71: COM removal frequency is set to (4). 71: Other settings require a global communication frequency of 100. @@ -278466,7 +278602,7 @@ 71: 71: 71: There were 5 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Update groups can not be used for this system because an incompatible virtual site type is used 71: @@ -278487,13 +278623,13 @@ 71: writing lowest energy coordinates. 71: 71: Steepest Descents did not converge to Fmax < 10 in 5 steps. -71: Potential Energy = -1.5698450e+02 -71: Maximum force = 4.5703421e+02 on atom 17 -71: Norm of force = 1.8327605e+02 +71: Potential Energy = -1.5698425e+02 +71: Maximum force = 4.5699695e+02 on atom 17 +71: Norm of force = 1.8327127e+02 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -71: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (150 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (19 ms) 71: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 +71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -278548,7 +278684,9 @@ 71: 71: 71: There were 6 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: +71: This run will generate roughly 0 Mb of data +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Update groups can not be used for this system because an incompatible virtual site type is used 71: @@ -278559,13 +278697,11 @@ 71: Using 2 OpenMP threads per MPI process 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: Polak-Ribiere Conjugate Gradients: 71: Tolerance (Fmax) = 1.00000e+01 71: Number of steps = 4 -71: F-max = 1.06799e+03 on atom 28 -71: F-Norm = 4.26916e+02 +71: F-max = 1.06801e+03 on atom 28 +71: F-Norm = 4.26922e+02 71: 71: 71: Energy minimization reached the maximum number of steps before the forces @@ -278574,20 +278710,19 @@ 71: writing lowest energy coordinates. 71: 71: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -71: Potential Energy = -1.6941095e+02 -71: Maximum force = 2.1832578e+02 on atom 17 -71: Norm of force = 7.9213586e+01 +71: Potential Energy = -1.6941101e+02 +71: Maximum force = 2.1832886e+02 on atom 17 +71: Norm of force = 7.9206610e+01 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -71: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (35 ms) -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (2684 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (22 ms) +71: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1003 ms total) 71: 71: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 71: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -71: that wGenerated 1 of the 1 non-bonded parameter combinations -71: ith the Verlet scheme, nstlist has no effect on the accuracy of +71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: @@ -278595,13 +278730,8 @@ 71: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 71: setting nstcomm equal to nstcalcenergy for less overhead 71: -71: -71: Excluding 1 bonded neighbours molecule type 'Argon' 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: -71: This run will generate roughly 0 Mb of data -71: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (9 ms) -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 71: COM removal frequency is set to (4). 71: Other settings require a global communication frequency of 100. @@ -278611,7 +278741,12 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Generated 1 of the 1 non-bonded parameter combinations +71: +71: Excluding 1 bonded neighbours molecule type 'Argon' +71: +71: This run will generate roughly 0 Mb of data +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Using 2 MPI processes 71: @@ -278631,7 +278766,8 @@ 71: Maximum force = 4.0132279e+00 on atom 3 71: Norm of force = 1.6383933e+00 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (7 ms) +71: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -278639,15 +278775,15 @@ 71: your simulation. 71: 71: -71: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyGenerated 1 of the 1 non-bonded parameter combinations -71: MinimizationTest_WithinTolerances_1_input.mdp]: +71: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 71: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 71: setting nstcomm equal to nstcalcenergy for less overhead 71: +71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Argon' -71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 +71: 71: This run will generate roughly 0 Mb of data 71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -278659,7 +278795,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Using 2 MPI processes 71: @@ -278682,13 +278818,12 @@ 71: Maximum force = 2.5781672e+00 on atom 3 71: Norm of force = 1.0525324e+00 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (129 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms) 71: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -71: that wGenerated 1 of the 1 non-bonded parameter combinations -71: ith the Verlet scheme, nstlist has no effect on the accuracy of +71: that with the Verlet scheme, nstlist has no effect on the accuracy of 71: your simulation. 71: 71: @@ -278700,11 +278835,11 @@ 71: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 71: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 71: +71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Argon' 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 71: COM removal frequency is set to (4). 71: Other settings require a global communication frequency of 100. @@ -278716,8 +278851,9 @@ 71: There were 3 NOTEs 71: 71: There was 1 WARNING +71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) +71: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 71: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -278756,7 +278892,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Using 2 MPI processes 71: @@ -278768,8 +278904,6 @@ 71: Steepest Descents: 71: Tolerance (Fmax) = 1.00000e+01 71: Number of steps = 4 -71: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (451 ms) -71: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 71: 71: Energy minimization reached the maximum number of steps before the forces 71: reached the requested precision Fmax < 10. @@ -278781,7 +278915,9 @@ 71: Maximum force = 9.9704248e+03 on atom 9 71: Norm of force = 4.6227568e+03 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (89 ms) +71: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 +71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 71: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -278792,8 +278928,8 @@ 71: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 71: setting nstcomm equal to nstcalcenergy for less overhead 71: -71: Generated 20503 of the 20503 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 1 +71: Generated 20503 of the 20503 non-bonded parameter combinations 71: 71: Generated 17396 of the 20503 1-4 parameter combinations 71: @@ -278807,8 +278943,6 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 71: COM removal frequency is set to (4). 71: Other settings require a global communication frequency of 100. @@ -278818,7 +278952,9 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: +71: This run will generate roughly 0 Mb of data +71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 71: Using 2 MPI processes 71: @@ -278840,11 +278976,11 @@ 71: writing lowest energy coordinates. 71: 71: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -71: Potential Energy = 1.5625764e+02 +71: Potential Energy = 1.5625761e+02 71: Maximum force = 7.5018237e+03 on atom 9 71: Norm of force = 3.6139019e+03 71: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (245 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (90 ms) 71: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -278876,8 +279012,6 @@ 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 71: COM removal frequency is set to (4). 71: Other settings require a global communication frequency of 100. @@ -278889,11 +279023,13 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (168 ms) -71: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1015 ms total) +71: +71: This run will generate roughly 0 Mb of data +71: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (83 ms) +71: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (282 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 28 tests from 4 test suites ran. (7931 ms total) +71: [==========] 28 tests from 4 test suites ran. (2253 ms total) 71: [ PASSED ] 22 tests. 71: [ SKIPPED ] 6 tests, listed below: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -278902,7 +279038,7 @@ 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -71/89 Test #71: MdrunMpiTests ................................ Passed 8.67 sec +71/89 Test #71: MdrunMpiTests ................................ Passed 2.85 sec test 72 Start 72: MdrunMultiSimTests @@ -278913,6 +279049,7 @@ 72: [----------] Global test environment set-up. 72: [----------] 4 tests from InNvt/MultiSimTest 72: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 +72: Setting the LD random seed to -13701606 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 72: You have set rlist larger than the interaction cut-off, but you also have @@ -278920,47 +279057,11 @@ 72: verlet-buffer-tolerance. 72: 72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -72: You have set rlist larger than the interaction cut-off, but you also have -72: verlet-buffer-tolerance > 0. Will set rlist using -72: verlet-buffer-tolerance. -72: -72: Setting the LD random seed to -1214513421 -72: Setting the LD random seed to 1874972637 -72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 72: You have set rlist larger than the interaction cut-off, but you also have 72: verlet-buffer-tolerance > 0. Will set rlist using 72: verlet-buffer-tolerance. 72: -72: Setting the LD random seed to -415339265 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generated 3 of the 3 1-4 parameter combinations -72: -72: Excluding 2 bonded neighbours molecule type 'SOL' -72: -72: Setting gen_seed to -134779394 -72: -72: Velocities were taken from a Maxwell distribution at 298 K -72: -72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: Setting the LD random seed to -268853257 -72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -72: You have set rlist larger than the interaction cut-off, but you also have -72: verlet-buffer-tolerance > 0. Will set rlist using -72: verlet-buffer-tolerance. -72: 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 9.00 72: @@ -278974,13 +279075,14 @@ 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 9.00 72: -72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: There were 2 NOTEs +72: Setting the LD random seed to 1073198587 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -278988,9 +279090,9 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 754876271 +72: Setting gen_seed to 1609519095 72: -72: Velocities were taken from a Maxwell distribution at 278 K +72: Velocities were taken from a Maxwell distribution at 268 K 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: @@ -279001,16 +279103,27 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data -72: Generating 1-4 interactions: fudge = 0.5 -72: Number of degrees of freedom in T-Coupling group System is 9.00 72: -72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -72: You are using a plain Coulomb cut-off, which might produce artifacts. -72: You might want to consider using PME electrostatics. +72: Generated 3 of the 3 non-bonded parameter combinations 72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' 72: +72: Setting gen_seed to 2034222524 72: -72: There were 2 NOTEs +72: Velocities were taken from a Maxwell distribution at 298 K +72: +72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data +72: Setting the LD random seed to -672147245 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -279018,7 +279131,7 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -87818241 +72: Setting gen_seed to -6297798 72: 72: Velocities were taken from a Maxwell distribution at 288 K 72: @@ -279032,16 +279145,39 @@ 72: 72: This run will generate roughly 0 Mb of data 72: -72: Generated 3 of the 3 non-bonded parameter combinations +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +72: You have set rlist larger than the interaction cut-off, but you also have +72: verlet-buffer-tolerance > 0. Will set rlist using +72: verlet-buffer-tolerance. +72: +72: Generating 1-4 interactions: fudge = 0.5 +72: Number of degrees of freedom in T-Coupling group System is 9.00 +72: +72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +72: You are using a plain Coulomb cut-off, which might produce artifacts. +72: You might want to consider using PME electrostatics. +72: +72: +72: +72: There were 2 NOTEs +72: +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +72: You have set rlist larger than the interaction cut-off, but you also have +72: verlet-buffer-tolerance > 0. Will set rlist using +72: verlet-buffer-tolerance. +72: +72: Setting the LD random seed to 1442228719 72: Generating 1-4 interactions: fudge = 0.5 72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 2094889454 +72: Setting gen_seed to -537461058 72: -72: Velocities were taken from a Maxwell distribution at 268 K +72: Velocities were taken from a Maxwell distribution at 278 K 72: Number of degrees of freedom in T-Coupling group System is 9.00 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -279052,20 +279188,20 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +72: This run will generate roughly 0 Mb of data +72: +72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 2 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 72: 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -279074,19 +279210,19 @@ 72: 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 72: -72: This is simulation 1 out of 4 running as a composite GROMACS +72: This is simulation 0 out of 4 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 1 MPI process -72: This is simulation 0 out of 4 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: 72: This is simulation 2 out of 4 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 1 MPI process +72: This is simulation 3 out of 4 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: 72: 72: Using 1 MPI process -72: This is simulation 3 out of 4 running as a composite GROMACS +72: This is simulation 1 out of 4 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 1 MPI process @@ -279108,17 +279244,11 @@ 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). -72: starting mdrun 'spc2' -72: 2 steps, 0.0 ps. -72: starting mdrun 'spc2' -72: 2 steps, 0.0 ps. 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). -72: starting mdrun 'spc2' -72: 2 steps, 0.0 ps. 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. @@ -279126,6 +279256,12 @@ 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 2 steps, 0.0 ps. +72: starting mdrun 'spc2' +72: 2 steps, 0.0 ps. +72: starting mdrun 'spc2' +72: 2 steps, 0.0 ps. +72: starting mdrun 'spc2' +72: 2 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: @@ -279134,45 +279270,19 @@ 72: Writing final coordinates. 72: 72: Writing final coordinates. -72: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (315 ms) +72: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (34 ms) 72: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 -72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimT -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -72: You have set rlist larger than the interaction cut-off, but you also have -72: verlet-buffer-tolerance > 0. Will set rlist using -72: verlet-buffer-tolerance. -72: -72: Setting the LD random seed to -1611930202 -72: -72: est_ExitsNormally_1_input.mdp]: -72: You have set rlist larger than the interaction cut-off, but you also have -72: verlet-buffer-tolerance > 0. Will set rlist using -72: verlet-buffer-tolerance. -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: Setting the LD random seed to -403052929 -72: Generating 1-4 interactions: fudge = 0.5 -72: -72: Generated 3 of the 3 1-4 parameter combinations +72: Setting the LD random seed to -6946945 72: 72: Generated 3 of the 3 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: -72: 72: Excluding 2 bonded neighbours molecule type 'SOL' -72: Excluding 2 bonded neighbours molecule type 'SOL' -72: -72: Setting gen_seed to -69480833 72: +72: Setting gen_seed to 444585961 72: 72: Velocities were taken from a Maxwell distribution at 298 K -72: Setting gen_seed to -1057165 -72: -72: Velocities were taken from a Maxwell distribution at 278 K -72: Number of degrees of freedom in T-Coupling group System is 9.00 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: @@ -279182,15 +279292,41 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: Setting the LD random seed to 614518683 +72: +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +72: You have set rlist larger than the interaction cut-off, but you also have +72: verlet-buffer-tolerance > 0. Will set rlist using +72: verlet-buffer-tolerance. +72: +72: +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +72: You have set rlist larger than the interaction cut-off, but you also have +72: verlet-buffer-tolerance > 0. Will set rlist using +72: verlet-buffer-tolerance. +72: +72: Generating 1-4 interactions: fudge = 0.5 +72: Number of degrees of freedom in T-Coupling group System is 9.00 +72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 2 NOTEs +72: Generating 1-4 interactions: fudge = 0.5 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' +72: +72: Setting gen_seed to -1145115769 +72: +72: Velocities were taken from a Maxwell distribution at 278 K 72: Number of degrees of freedom in T-Coupling group System is 9.00 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -279201,32 +279337,32 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 2 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 72: 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 72: -72: This is simulation 1 out of 2 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: 72: This is simulation 0 out of 2 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 2 MPI processes -72: -72: Using 2 MPI processes 72: Using 1 OpenMP thread per MPI process 72: +72: This is simulation 1 out of 2 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: +72: +72: Using 2 MPI processes 72: Using 1 OpenMP thread per MPI process 72: 72: @@ -279235,44 +279371,26 @@ 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: -72: starting mdrun 'spc2' -72: 2 steps, 0.0 ps. 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 2 steps, 0.0 ps. +72: starting mdrun 'spc2' +72: 2 steps, 0.0 ps. 72: 72: Writing final coordinates. 72: -72: Writing final coordinates. -72: -72: NOTE: 19 % of the run time was spent in domain decomposition, -72: 0 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) -72: -72: NOTE: 39 % of the run time was spent communicating energies, +72: NOTE: 49 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: -72: NOTE: 39 % of the run time was spent in domain decomposition, -72: 0 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) +72: Writing final coordinates. 72: -72: NOTE: 23 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options -72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -72: You have set rlist larger than the interaction cut-off, but you also have -72: verlet-buffer-tolerance > 0. Will set rlist using -72: verlet-buffer-tolerance. -72: -72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -72: You have set rlist larger than the interaction cut-off, but you also have -72: verlet-buffer-tolerance > 0. Will set rlist using -72: verlet-buffer-tolerance. -72: +72: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (27 ms) +72: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 72: You have set rlist larger than the interaction cut-off, but you also have @@ -279284,42 +279402,21 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: +72: Setting the LD random seed to 517865423 72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 72: You have set rlist larger than the interaction cut-off, but you also have 72: verlet-buffer-tolerance > 0. Will set rlist using 72: verlet-buffer-tolerance. 72: 72: Generating 1-4 interactions: fudge = 0.5 -72: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (168 ms) -72: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 -72: Setting the LD random seed to 396090363 -72: Setting the LD random seed to -335691782 -72: Setting the LD random seed to -17514499 -72: Setting the LD random seed to -1245724953 +72: Setting the LD random seed to -272408835 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations -72: Number of degrees of freedom in T-Coupling group System is 9.00 -72: -72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -72: You are using a plain Coulomb cut-off, which might produce artifacts. -72: You might want to consider using PME electrostatics. -72: -72: -72: -72: There were 2 NOTEs -72: Generating 1-4 interactions: fudge = 0.5 -72: Number of degrees of freedom in T-Coupling group System is 9.00 -72: -72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -72: You are using a plain Coulomb cut-off, which might produce artifacts. -72: You might want to consider using PME electrostatics. -72: -72: 72: -72: There were 2 NOTEs +72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -279327,9 +279424,14 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -223301 +72: Setting gen_seed to -135562531 72: -72: Velocities were taken from a Maxwell distribution at 268 K +72: Velocities were taken from a Maxwell distribution at 298 K +72: Generating 1-4 interactions: fudge = 0.5 +72: +72: Setting gen_seed to 2079324159 +72: +72: Velocities were taken from a Maxwell distribution at 278 K 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: @@ -279340,23 +279442,39 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data +72: Number of degrees of freedom in T-Coupling group System is 9.00 72: -72: Excluding 2 bonded neighbours molecule type 'SOL' +72: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +72: You are using a plain Coulomb cut-off, which might produce artifacts. +72: You might want to consider using PME electrostatics. 72: -72: Setting gen_seed to -235930664 72: -72: Velocities were taken from a Maxwell distribution at 278 K 72: -72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +72: There were 3 NOTEs 72: -72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +72: You have set rlist larger than the interaction cut-off, but you also have +72: verlet-buffer-tolerance > 0. Will set rlist using +72: verlet-buffer-tolerance. 72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +72: Generating 1-4 interactions: fudge = 0.5 +72: Number of degrees of freedom in T-Coupling group System is 9.00 72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +72: You are using a plain Coulomb cut-off, which might produce artifacts. +72: You might want to consider using PME electrostatics. +72: +72: +72: +72: There were 2 NOTEs +72: +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +72: You have set rlist larger than the interaction cut-off, but you also have +72: verlet-buffer-tolerance > 0. Will set rlist using +72: verlet-buffer-tolerance. 72: -72: This run will generate roughly 0 Mb of data 72: Generating 1-4 interactions: fudge = 0.5 +72: Setting the LD random seed to -1375879463 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -279364,9 +279482,20 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 1375694331 +72: Setting gen_seed to -69337239 72: -72: Velocities were taken from a Maxwell distribution at 298 K +72: Velocities were taken from a Maxwell distribution at 288 K +72: Setting the LD random seed to -88094860 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' +72: +72: Setting gen_seed to -872494629 +72: +72: Velocities were taken from a Maxwell distribution at 268 K 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: @@ -279379,18 +279508,15 @@ 72: This run will generate roughly 0 Mb of data 72: Number of degrees of freedom in T-Coupling group System is 9.00 72: -72: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: -72: There were 3 NOTEs -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generating 1-4 interactions: fudge = 0.5 -72: Generated 3 of the 3 1-4 parameter combinations +72: There were 2 NOTEs +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Number of degrees of freedom in T-Coupling group System is 9.00 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: @@ -279400,12 +279526,9 @@ 72: 72: 72: There were 2 NOTEs -72: -72: Excluding 2 bonded neighbours molecule type 'SOL' -72: -72: Setting gen_seed to -35419150 -72: -72: Velocities were taken from a Maxwell distribution at 288 K +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: @@ -279416,41 +279539,22 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 72: -72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: -72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 72: -72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 72: -72: This is simulation 1 out of 4 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: -72: This is simulation 0 out of 4 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: Using 1 MPI process -72: This is simulation 2 out of 4 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: +72: This run will generate roughly 0 Mb of data +72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 72: -72: Using 1 MPI process 72: This is simulation 3 out of 4 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 1 MPI process -72: -72: Using 1 MPI process -72: Using 1 OpenMP thread -72: -72: Using 1 OpenMP thread -72: -72: Using 1 OpenMP thread -72: 72: Using 1 OpenMP thread 72: 72: @@ -279459,59 +279563,76 @@ 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' -72: 0 steps, 0.0 ps. +72: 3 steps, 0.0 ps. 72: 72: Note: The number of steps is not consistent across multi simulations, 72: but we are proceeding anyway! +72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +72: +72: This is simulation 2 out of 4 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: +72: +72: Using 1 MPI process +72: Using 1 OpenMP thread 72: -72: NOTE: 16 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' -72: 1 steps, 0.0 ps. +72: 2 steps, 0.0 ps. 72: 72: Note: The number of steps is not consistent across multi simulations, 72: but we are proceeding anyway! +72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +72: +72: This is simulation 1 out of 4 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: +72: +72: Using 1 MPI process +72: Using 1 OpenMP thread +72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' -72: 2 steps, 0.0 ps. +72: 1 steps, 0.0 ps. 72: 72: Note: The number of steps is not consistent across multi simulations, 72: but we are proceeding anyway! +72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +72: +72: This is simulation 0 out of 4 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: +72: +72: Using 1 MPI process +72: Using 1 OpenMP thread +72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' -72: 3 steps, 0.0 ps. +72: 0 steps, 0.0 ps. 72: 72: Note: The number of steps is not consistent across multi simulations, 72: but we are proceeding anyway! 72: +72: NOTE: 19 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: 72: Writing final coordinates. 72: 72: Writing final coordinates. 72: 72: Writing final coordinates. -72: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (60 ms) +72: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (8 ms) 72: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -72: You have set rlist larger than the interaction cut-off, but you also have -72: verlet-buffer-tolerance > 0. Will set rlist using -72: verlet-buffer-tolerance. -72: -72: Setting the LD random seed to -1083244581 -72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 72: You have set rlist larger than the interaction cut-off, but you also have 72: verlet-buffer-tolerance > 0. Will set rlist using @@ -279522,27 +279643,28 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -282132867 +72: Setting the LD random seed to -788783234 +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -2047871504 +72: Setting gen_seed to -596791434 72: 72: Velocities were taken from a Maxwell distribution at 298 K -72: Number of degrees of freedom in T-Coupling group System is 9.00 72: -72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +72: You have set rlist larger than the interaction cut-off, but you also have +72: verlet-buffer-tolerance > 0. Will set rlist using +72: verlet-buffer-tolerance. 72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +72: Setting the LD random seed to -1074369155 72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +72: Number of degrees of freedom in T-Coupling group System is 9.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -279550,9 +279672,16 @@ 72: 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: Generating 1-4 interactions: fudge = 0.5 +72: +72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -279560,9 +279689,10 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -71304705 +72: Setting gen_seed to -301993993 72: 72: Velocities were taken from a Maxwell distribution at 278 K +72: Number of degrees of freedom in T-Coupling group System is 9.00 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: @@ -279572,10 +279702,6 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: This run will generate roughly 0 Mb of data -72: Generating 1-4 interactions: fudge = 0.5 -72: Number of degrees of freedom in T-Coupling group System is 9.00 -72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -279583,7 +279709,9 @@ 72: 72: 72: There were 2 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: +72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -279623,33 +279751,30 @@ 72: Note: The number of steps is not consistent across multi simulations, 72: but we are proceeding anyway! 72: -72: NOTE: 49 % of the run time was spent in domain decomposition, -72: 0 % of the run time was spent in pair search, +72: NOTE: 24 % of the run time was spent in domain decomposition, +72: 12 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 7 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Writing final coordinates. 72: -72: NOTE: 75 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options -72: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (132 ms) -72: [----------] 4 tests from InNvt/MultiSimTest (744 ms total) +72: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (8 ms) +72: [----------] 4 tests from InNvt/MultiSimTest (111 ms total) 72: 72: [----------] 2 tests from InNvt/MultiSimTerminationTest 72: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -72: You have set rlist larger than the interaction cut-off, but you also have -72: verlet-buffer-tolerance > 0. Will set rlist using -72: verlet-buffer-tolerance. -72: -72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTSetting the LD random seed to -268444327 -72: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 72: You have set rlist larger than the interaction cut-off, but you also have 72: verlet-buffer-tolerance > 0. Will set rlist using 72: verlet-buffer-tolerance. 72: -72: Setting the LD random seed to -6936585 +72: Generating 1-4 interactions: fudge = 0.5 +72: Setting the LD random seed to 1735589278 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -279657,11 +279782,20 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -336867343 +72: Setting gen_seed to -941689121 +72: +72: Velocities were taken from a Maxwell distribution at 278 K +72: Setting the LD random seed to -570427401 +72: +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +72: You have set rlist larger than the interaction cut-off, but you also have +72: verlet-buffer-tolerance > 0. Will set rlist using +72: verlet-buffer-tolerance. 72: -72: Velocities were taken from a Maxwell distribution at 288 K 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +72: Number of degrees of freedom in T-Coupling group System is 9.00 +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 72: @@ -279669,8 +279803,15 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: This run will generate roughly 0 Mb of data -72: Generating 1-4 interactions: fudge = 0.5 +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +72: You are using a plain Coulomb cut-off, which might produce artifacts. +72: You might want to consider using PME electrostatics. +72: +72: 72: Number of degrees of freedom in T-Coupling group System is 9.00 72: 72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: @@ -279686,19 +279827,23 @@ 72: verlet-buffer-tolerance > 0. Will set rlist using 72: verlet-buffer-tolerance. 72: -72: Setting the LD random seed to -135790881 -72: -72: Generated 3 of the 3 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 72: -72: Generated 3 of the 3 1-4 parameter combinations +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +72: You have set rlist larger than the interaction cut-off, but you also have +72: verlet-buffer-tolerance > 0. Will set rlist using +72: verlet-buffer-tolerance. +72: +72: +72: There were 2 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -138825745 +72: Setting gen_seed to -289226754 72: -72: Velocities were taken from a Maxwell distribution at 298 K -72: Number of degrees of freedom in T-Coupling group System is 9.00 +72: Velocities were taken from a Maxwell distribution at 288 K 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: @@ -279708,23 +279853,30 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -72: You are using a plain Coulomb cut-off, which might produce artifacts. -72: You might want to consider using PME electrostatics. +72: This run will generate roughly 0 Mb of data +72: Setting the LD random seed to 2147479551 72: +72: Generated 3 of the 3 non-bonded parameter combinations 72: +72: Generated 3 of the 3 1-4 parameter combinations +72: Setting the LD random seed to 1048296623 72: -72: This run will generate roughly 0 Mb of data +72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: There were 2 NOTEs +72: Setting gen_seed to -1644300313 72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTGenerating 1-4 interactions: fudge = 0.5 -72: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -72: You have set rlist larger than the interaction cut-off, but you also have -72: verlet-buffer-tolerance > 0. Will set rlist using -72: verlet-buffer-tolerance. +72: Velocities were taken from a Maxwell distribution at 268 K +72: Number of degrees of freedom in T-Coupling group System is 9.00 +72: +72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +72: You are using a plain Coulomb cut-off, which might produce artifacts. +72: You might want to consider using PME electrostatics. 72: +72: +72: +72: There were 2 NOTEs 72: Generating 1-4 interactions: fudge = 0.5 +72: Number of degrees of freedom in T-Coupling group System is 9.00 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -279732,17 +279884,14 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting the LD random seed to 2144305128 +72: Setting gen_seed to 1870113787 72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generated 3 of the 3 1-4 parameter combinations +72: Velocities were taken from a Maxwell distribution at 298 K 72: -72: Excluding 2 bonded neighbours molecule type 'SOL' +72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: -72: Setting gen_seed to 1593785727 +72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 72: -72: Velocities were taken from a Maxwell distribution at 278 K 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: @@ -279753,72 +279902,24 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data -72: Setting gen_seed to -269075521 -72: Number of degrees of freedom in T-Coupling group System is 9.00 -72: -72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -72: You are using a plain Coulomb cut-off, which might produce artifacts. -72: You might want to consider using PME electrostatics. -72: -72: -72: -72: There were 2 NOTEs -72: -72: Velocities were taken from a Maxwell distribution at 268 K -72: Number of degrees of freedom in T-Coupling group System is 9.00 -72: -72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: This run will generate roughly 0 Mb of data -72: -72: There were 2 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 72: -72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -72: -72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -72: -72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -72: -72: This is simulation 0 out of 4 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: -72: -72: Using 1 MPI process 72: This is simulation 2 out of 4 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 1 MPI process -72: This is simulation 1 out of 4 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: -72: -72: Using 1 MPI process -72: This is simulation 3 out of 4 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: -72: -72: Using 1 MPI process -72: Using 1 OpenMP thread -72: -72: Using 1 OpenMP thread -72: -72: Using 1 OpenMP thread -72: 72: Using 1 OpenMP thread 72: 72: @@ -279829,6 +279930,17 @@ 72: starting mdrun 'spc2' 72: 100 steps, 0.1 ps. 72: +72: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +72: +72: This is simulation 1 out of 4 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: +72: +72: Using 1 MPI process +72: Using 1 OpenMP thread +72: +72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -279836,6 +279948,20 @@ 72: starting mdrun 'spc2' 72: 100 steps, 0.1 ps. 72: +72: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps +72: +72: There were 2 NOTEs +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +72: +72: This is simulation 0 out of 4 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: +72: +72: Using 1 MPI process +72: Using 1 OpenMP thread +72: +72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -279843,6 +279969,17 @@ 72: starting mdrun 'spc2' 72: 100 steps, 0.1 ps. 72: +72: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +72: +72: This is simulation 3 out of 4 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: +72: +72: Using 1 MPI process +72: Using 1 OpenMP thread +72: +72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. @@ -279850,86 +279987,92 @@ 72: starting mdrun 'spc2' 72: 100 steps, 0.1 ps. 72: -72: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -72: -72: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -72: -72: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -72: -72: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -72: 72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 72: -72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 psOverriding nsteps with value passed on the command line: 2 steps, 0.002 ps -72: -72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -72: -72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -72: -72: -72: -72: This is simulation 0 out of 4 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: 72: -72: Using 1 MPI process 72: This is simulation 2 out of 4 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 1 MPI process +72: Using 1 OpenMP thread 72: 72: -72: This is simulation 3 out of 4 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: +72: NOTE: The number of threads is not equal to the number of (logical) cpus +72: and the -pin option is set to auto: will not pin threads to cpus. +72: This can lead to significant performance degradation. +72: Consider using -pin on (and -pinoffset in case you run multiple jobs). +72: starting mdrun 'spc2' +72: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). +72: +72: Note: The initial step is not consistent across multi simulations, +72: but we are proceeding anyway! +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +72: 72: -72: Using 1 MPI process 72: This is simulation 1 out of 4 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 1 MPI process 72: Using 1 OpenMP thread 72: -72: Using 1 OpenMP thread -72: -72: Using 1 OpenMP thread -72: -72: Using 1 OpenMP thread -72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). +72: starting mdrun 'spc2' +72: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). +72: +72: Note: The initial step is not consistent across multi simulations, +72: but we are proceeding anyway! +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +72: +72: +72: This is simulation 0 out of 4 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: +72: +72: Using 1 MPI process +72: Using 1 OpenMP thread 72: -72: NOTE: The number of threads is not equal to the number of (logical) cpus -72: and the -pin option is set to auto: will not pin threads to cpus. -72: This can lead to significant performance degradation. -72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' -72: starting mdrun 'spc2' -72: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). -72: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). -72: starting mdrun 'spc2' -72: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +72: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +72: +72: Note: The initial step is not consistent across multi simulations, +72: but we are proceeding anyway! +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +72: +72: +72: This is simulation 3 out of 4 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: +72: +72: Using 1 MPI process +72: Using 1 OpenMP thread +72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' -72: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +72: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +72: +72: Note: The initial step is not consistent across multi simulations, +72: but we are proceeding anyway! 72: 72: Writing final coordinates. 72: @@ -279938,55 +280081,37 @@ 72: Writing final coordinates. 72: 72: Writing final coordinates. -72: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (597 ms) +72: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (37 ms) 72: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 72: -72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -72: You have set rlist larger than the interaction cut-off, but you also have -72: verlet-buffer-tolerance > 0. Will set rlist using -72: verlet-buffer-tolerance. -72: -72: Setting the LD random seed to -201607564 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generated 3 of the 3 1-4 parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 -72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 72: You have set rlist larger than the interaction cut-off, but you also have 72: verlet-buffer-tolerance > 0. Will set rlist using 72: verlet-buffer-tolerance. 72: -72: Setting the LD random seed to 981416895 -72: -72: Excluding 2 bonded neighbours molecule type 'SOL' +72: Generating 1-4 interactions: fudge = 0.5 +72: Setting the LD random seed to -138502745 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: -72: Setting gen_seed to 1995407292 +72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Velocities were taken from a Maxwell distribution at 298 K +72: Setting gen_seed to -268437527 72: -72: Excluding 2 bonded neighbours molecule type 'SOL' +72: Velocities were taken from a Maxwell distribution at 278 K 72: Number of degrees of freedom in T-Coupling group System is 9.00 72: 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: -72: Setting gen_seed to -604223715 -72: -72: 72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: Velocities were taken from a Maxwell distribution at 278 K 72: -72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: @@ -279995,8 +280120,26 @@ 72: There were 2 NOTEs 72: 72: This run will generate roughly 0 Mb of data -72: Number of degrees of freedom in T-Coupling group System is 9.00 72: +72: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +72: You have set rlist larger than the interaction cut-off, but you also have +72: verlet-buffer-tolerance > 0. Will set rlist using +72: verlet-buffer-tolerance. +72: +72: Setting the LD random seed to -738492426 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' +72: +72: Setting gen_seed to -1080240427 +72: +72: Velocities were taken from a Maxwell distribution at 298 K +72: +72: Number of degrees of freedom in T-Coupling group System is 9.00 72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -280005,94 +280148,81 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +72: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. 72: 72: 72: 72: This run will generate roughly 0 Mb of data -72: -72: There were 2 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 72: -72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -72: 72: This is simulation 1 out of 2 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 2 MPI processes -72: This is simulation 0 out of 2 running as a composite GROMACS -72: multi-simulation job. Setup for this simulation: -72: -72: Using 2 MPI processes -72: Using 1 OpenMP thread per MPI process -72: 72: Using 1 OpenMP thread per MPI process 72: 72: -72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). +72: starting mdrun 'spc2' +72: 100 steps, 0.1 ps. +72: +72: Step 1: Run time exceeded 0.000 hours, will terminate the run within 2 steps +72: +72: There were 2 NOTEs +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +72: +72: This is simulation 0 out of 2 running as a composite GROMACS +72: multi-simulation job. Setup for this simulation: +72: +72: Using 2 MPI processes +72: Using 1 OpenMP thread per MPI process +72: +72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 100 steps, 0.1 ps. -72: starting mdrun 'spc2' -72: 100 steps, 0.1 ps. 72: -72: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +72: Step 1: Run time exceeded 0.000 hours, will terminate the run within 2 steps 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 42.5%. -72: The balanceable part of the MD step is 4%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.5%. -72: +72: Average load imbalance: 5.2%. +72: The balanceable part of the MD step is 9%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.5%. 72: -72: NOTE: 36 % of the run time was spent in domain decomposition, -72: 0 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 14 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: -72: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 2.5%. -72: The balanceable part of the MD step is 0%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.0%. +72: Average load imbalance: 7.3%. +72: The balanceable part of the MD step is 8%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.6%. 72: 72: -72: NOTE: 56 % of the run time was spent in domain decomposition, -72: 0 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) -72: -72: NOTE: 19 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 72: -72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -72: 72: -72: -72: This is simulation 1 out of 2 running as a composite GROMACS +72: This is simulation 0 out of 2 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 2 MPI processes @@ -280104,8 +280234,13 @@ 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' -72: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). -72: This is simulation 0 out of 2 running as a composite GROMACS +72: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). +72: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +72: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +72: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +72: +72: +72: This is simulation 1 out of 2 running as a composite GROMACS 72: multi-simulation job. Setup for this simulation: 72: 72: Using 2 MPI processes @@ -280117,24 +280252,24 @@ 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' -72: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +72: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 72: 72: Writing final coordinates. 72: -72: NOTE: 47 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options -72: 72: Writing final coordinates. 72: -72: NOTE: 47 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options -72: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (401 ms) -72: [----------] 2 tests from InNvt/MultiSimTerminationTest (1029 ms total) +72: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (37 ms) +72: [----------] 2 tests from InNvt/MultiSimTerminationTest (81 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 6 tests from 2 test suites ran. (2083 ms total) +72: [==========] 6 tests from 2 test suites ran. (400 ms total) 72: [ PASSED ] 6 tests. -72/89 Test #72: MdrunMultiSimTests ........................... Passed 2.69 sec +72/89 Test #72: MdrunMultiSimTests ........................... Passed 0.94 sec test 73 Start 73: MdrunMultiSimReplexTests @@ -280146,88 +280281,70 @@ 73: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest 73: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentCo -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -73: You have set rlist larger than the interaction cut-off, but you also have -73: verlet-buffer-tolerance > 0. Will set rlist using -73: verlet-buffer-tolerance. -73: -73: Setting the LD random seed to -35915073 -73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 73: You have set rlist larger than the interaction cut-off, but you also have 73: verlet-buffer-tolerance > 0. Will set rlist using 73: verlet-buffer-tolerance. 73: -73: Setting the LD random seed to -135267333 -73: ntrolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -73: You have set rlist larger than the interaction cut-off, -73: but you also have -73: verlet-buffer-tolerance > 0. Will set rlist using -73: verlet-buffer-tolerance. -73: -73: Setting the LD random seed to 2109571045 -73: -73: Generated 3 of the 3 non-bonded parameter combinations -73: Generating 1-4 interactions: fudge = 0.5 -73: Generated 3 of the 3 non-bonded parameter combinations -73: 73: Generating 1-4 interactions: fudge = 0.5 -73: Generated 3 of the 3 1-4 parameter combinations -73: +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: -73: Generated 3 of the 3 1-4 parameter combinations +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +73: You are using a plain Coulomb cut-off, which might produce artifacts. +73: You might want to consider using PME electrostatics. 73: -73: Excluding 2 bonded neighbours molecule type 'SOL' -73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: -73: Setting gen_seed to -76578817 +73: There were 2 NOTEs 73: -73: Setting gen_seed to 1878769639 -73: Velocities were taken from a Maxwell distribution at 298 K +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +73: You have set rlist larger than the interaction cut-off, but you also have +73: verlet-buffer-tolerance > 0. Will set rlist using +73: verlet-buffer-tolerance. 73: +73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group System is 9.00 -73: Number of degrees of freedom in T-Coupling group System is 9.00 -73: -73: Velocities were taken from a Maxwell distribution at 268 K -73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -73: -73: -73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 73: +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +73: You are using a plain Coulomb cut-off, which might produce artifacts. +73: You might want to consider using PME electrostatics. 73: -73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 73: -73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: -73: Setting the LD random seed to -1220577362 +73: There were 2 NOTEs 73: -73: Note that mdrun will redetermine rlist based on the actual pair-list setup +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +73: You have set rlist larger than the interaction cut-off, but you also have +73: verlet-buffer-tolerance > 0. Will set rlist using +73: verlet-buffer-tolerance. 73: +73: Generating 1-4 interactions: fudge = 0.5 +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +73: There were 2 NOTEs +73: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 73: You have set rlist larger than the interaction cut-off, but you also have 73: verlet-buffer-tolerance > 0. Will set rlist using 73: verlet-buffer-tolerance. 73: +73: Generating 1-4 interactions: fudge = 0.5 +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: -73: This run will generate roughly 0 Mb of data +73: +73: There were 2 NOTEs +73: Setting the LD random seed to 1937463159 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: @@ -280235,12 +280352,20 @@ 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: -73: Setting gen_seed to 1726996447 +73: Setting gen_seed to 2067594991 73: -73: Velocities were taken from a Maxwell distribution at 278 K +73: Velocities were taken from a Maxwell distribution at 288 K 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +73: +73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +73: +73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +73: +73: Note that mdrun will redetermine rlist based on the actual pair-list setup +73: 73: This run will generate roughly 0 Mb of data +73: Setting the LD random seed to -4195457 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: @@ -280248,9 +280373,9 @@ 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: -73: Setting gen_seed to -587487375 +73: Setting gen_seed to 1807605623 73: -73: Velocities were taken from a Maxwell distribution at 288 K +73: Velocities were taken from a Maxwell distribution at 278 K 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: @@ -280261,6 +280386,19 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data +73: Setting the LD random seed to -327682049 +73: +73: Generated 3 of the 3 non-bonded parameter combinations +73: +73: Generated 3 of the 3 1-4 parameter combinations +73: +73: Excluding 2 bonded neighbours molecule type 'SOL' +73: +73: Setting gen_seed to -35979425 +73: +73: Velocities were taken from a Maxwell distribution at 268 K +73: +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 73: @@ -280269,63 +280407,60 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data +73: Setting the LD random seed to 2147483359 73: -73: There were 2 NOTEs -73: Generating 1-4 interactions: fudge = 0.5 -73: Number of degrees of freedom in T-Coupling group System is 9.00 +73: Generated 3 of the 3 non-bonded parameter combinations 73: -73: There were 2 NOTEs -73: Generating 1-4 interactions: fudge = 0.5 -73: Number of degrees of freedom in T-Coupling group System is 9.00 +73: Generated 3 of the 3 1-4 parameter combinations 73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -73: You are using a plain Coulomb cut-off, which might produce artifacts. -73: You might want to consider using PME electrostatics. +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: +73: Setting gen_seed to -1090785409 73: +73: Velocities were taken from a Maxwell distribution at 298 K 73: -73: There were 2 NOTEs +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -73: You are using a plain Coulomb cut-off, which might produce artifacts. -73: You might want to consider using PME electrostatics. +73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 73: +73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 73: +73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: -73: There were 2 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentConReading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: This run will generate roughly 0 Mb of data +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -73: trolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: -73: This is simulation 0 out of 4 running as a composite GROMACS -73: multi-simulation job. Setup for this simulation: -73: -73: Using 1 MPI process 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: -73: This is simulation 2 out of 4 running as a composite GROMACS +73: This is simulation 3 out of 4 running as a composite GROMACS 73: multi-simulation job. Setup for this simulation: 73: 73: Using 1 MPI process -73: This is simulation 1 out of 4 running as a composite GROMACS +73: This is simulation 2 out of 4 running as a composite GROMACS 73: multi-simulation job. Setup for this simulation: 73: 73: Using 1 MPI process -73: This is simulation 3 out of 4 running as a composite GROMACS +73: Using 1 OpenMP thread +73: +73: This is simulation 1 out of 4 running as a composite GROMACS 73: multi-simulation job. Setup for this simulation: 73: 73: Using 1 MPI process 73: Using 1 OpenMP thread 73: -73: Using 1 OpenMP thread +73: This is simulation 0 out of 4 running as a composite GROMACS +73: multi-simulation job. Setup for this simulation: 73: +73: Using 1 MPI process 73: Using 1 OpenMP thread 73: 73: Using 1 OpenMP thread @@ -280336,7 +280471,6 @@ 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: -73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. @@ -280346,6 +280480,7 @@ 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). +73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. @@ -280366,49 +280501,66 @@ 73: Writing final coordinates. 73: 73: Writing final coordinates. -73: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (576 ms) +73: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (36 ms) 73: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 73: You have set rlist larger than the interaction cut-off, but you also have 73: verlet-buffer-tolerance > 0. Will set rlist using 73: verlet-buffer-tolerance. 73: 73: -73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -73: The Berendsen barostat does not generate any strictl -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +73: The Berendsen barostat does not generate any strictly correct ensemble, +73: and should not be used for new production simulations (in our opinion). +73: We recommend using the C-rescale barostat instead. +73: +73: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 73: You have set rlist larger than the interaction cut-off, but you also have 73: verlet-buffer-tolerance > 0. Will set rlist using 73: verlet-buffer-tolerance. 73: 73: -73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 73: The Berendsen barostat does not generate any strictly correct ensemble, 73: and should not be used for new production simulations (in our opinion). 73: We recommend using the C-rescale barostat instead. 73: +73: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +73: You have set rlist larger than the interaction cut-off, but you also have +73: verlet-buffer-tolerance > 0. Will set rlist using +73: verlet-buffer-tolerance. +73: +73: +73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +73: The Berendsen barostat does not generate any strictlSetting the LD random seed to -141631723 +73: Setting the LD random seed to -828507443 73: y correct ensemble, 73: and should not be used for new production simulations (in our opinion). 73: We recommend using the C-rescale barostat instead. 73: -73: Generating 1-4 interactions: fudge = 0.5 -73: Number of degrees of freedom in T-Coupling group System is 9.00 -73: Setting the LD random seed to -711230017 +73: Setting the LD random seed to -32769 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: 73: Generated 3 of the 3 1-4 parameter combinations 73: -73: Excluding 2 bonded neighbours molecule type 'SOL' +73: Generated 3 of the 3 non-bonded parameter combinations 73: -73: Setting gen_seed to 2012880639 +73: Generated 3 of the 3 1-4 parameter combinations 73: -73: Velocities were taken from a Maxwell distribution at 288 K +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +73: Generated 3 of the 3 non-bonded parameter combinations +73: +73: Generated 3 of the 3 1-4 parameter combinations 73: -73: Setting the LD random seed to -38273617 +73: Excluding 2 bonded neighbours molecule type 'SOL' +73: Generating 1-4 interactions: fudge = 0.5 +73: Generating 1-4 interactions: fudge = 0.5 +73: Generating 1-4 interactions: fudge = 0.5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 73: You have set rlist larger than the interaction cut-off, but you also have @@ -280421,25 +280573,32 @@ 73: and should not be used for new production simulations (in our opinion). 73: We recommend using the C-rescale barostat instead. 73: -73: Setting the LD random seed to -551690593 +73: Setting the LD random seed to -646463492 +73: +73: Setting gen_seed to 868184799 +73: +73: Velocities were taken from a Maxwell distribution at 298 K 73: 73: Generated 3 of the 3 non-bonded parameter combinations -73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 3 of the 3 1-4 parameter combinations 73: +73: Setting gen_seed to -8653874 +73: +73: Velocities were taken from a Maxwell distribution at 278 K +73: 73: Excluding 2 bonded neighbours molecule type 'SOL' +73: Generating 1-4 interactions: fudge = 0.5 73: -73: Setting gen_seed to 1065220087 +73: Setting gen_seed to -274989101 73: -73: Velocities were taken from a Maxwell distribution at 268 K -73: Number of degrees of freedom in T-Coupling group System is 9.00 +73: Velocities were taken from a Maxwell distribution at 288 K 73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -73: You are using a plain Coulomb cut-off, which might produce artifacts. -73: You might want to consider using PME electrostatics. +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: @@ -280450,34 +280609,25 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data +73: Number of degrees of freedom in T-Coupling group System is 9.00 +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: -73: There were 2 NOTEs -73: -73: There was 1 WARNING +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +73: You are using a plain Coulomb cut-off, which might produce artifacts. +73: You might want to consider using PME electrostatics. 73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -73: You have set rlist larger than the interaction cut-off, but you also have -73: verlet-buffer-tolerance > 0. Will set rlist using -73: verlet-buffer-tolerance. 73: 73: -73: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -73: The Berendsen barostat does not generate any strictly correct ensemble, -73: and should not be used for new production simulations (in our opinion). -73: We recommend using the C-rescale barostat instead. +73: There were 2 NOTEs 73: -73: Generating 1-4 interactions: fudge = 0.5 -73: Number of degrees of freedom in T-Coupling group System is 9.00 +73: There was 1 WARNING 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: -73: -73: There were 2 NOTEs -73: -73: There was 1 WARNING +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -280488,19 +280638,6 @@ 73: There were 2 NOTEs 73: 73: There was 1 WARNING -73: Setting the LD random seed to -214958083 -73: -73: Generated 3 of the 3 non-bonded parameter combinations -73: -73: Generated 3 of the 3 1-4 parameter combinations -73: -73: Excluding 2 bonded neighbours molecule type 'SOL' -73: -73: Setting gen_seed to -151062595 -73: -73: Velocities were taken from a Maxwell distribution at 298 K -73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 73: @@ -280509,59 +280646,53 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data +73: 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 73: 73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 73: 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: -73: This run will generate roughly 0 Mb of data -73: Generating 1-4 interactions: fudge = 0.5 -73: Number of degrees of freedom in T-Coupling group System is 9.00 -73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -73: You are using a plain Coulomb cut-off, which might produce artifacts. -73: You might want to consider using PME electrostatics. 73: +73: Setting gen_seed to -891691019 73: +73: Velocities were taken from a Maxwell distribution at 268 K +73: This run will generate roughly 0 Mb of data 73: 73: There were 2 NOTEs 73: 73: There was 1 WARNING +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: -73: Generated 3 of the 3 non-bonded parameter combinations +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: -73: Generated 3 of the 3 1-4 parameter combinations +73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 73: -73: Excluding 2 bonded neighbours molecule type 'SOL' +73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 73: -73: Setting gen_seed to -275813889 +73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: -73: Velocities were taken from a Maxwell distribution at 278 K +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +73: You are using a plain Coulomb cut-off, which might produce artifacts. +73: You might want to consider using PME electrostatics. 73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: -73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 73: -73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +73: There were 2 NOTEs 73: -73: Note that mdrun will redetermine rlist based on the actual pair-list setup +73: There was 1 WARNING 73: 73: This run will generate roughly 0 Mb of data -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: -73: This is simulation 3 out of 4 running as a composite GROMACS -73: multi-simulation job. Setup for this simulation: -73: -73: Using 1 MPI process -73: Using 1 OpenMP thread +73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: @@ -280569,20 +280700,24 @@ 73: multi-simulation job. Setup for this simulation: 73: 73: Using 1 MPI process -73: Using 1 OpenMP thread -73: 73: This is simulation 0 out of 4 running as a composite GROMACS 73: multi-simulation job. Setup for this simulation: 73: 73: Using 1 MPI process -73: Using 1 OpenMP thread -73: -73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -73: 73: This is simulation 1 out of 4 running as a composite GROMACS 73: multi-simulation job. Setup for this simulation: 73: 73: Using 1 MPI process +73: This is simulation 3 out of 4 running as a composite GROMACS +73: multi-simulation job. Setup for this simulation: +73: +73: Using 1 MPI process +73: Using 1 OpenMP thread +73: +73: Using 1 OpenMP thread +73: +73: Using 1 OpenMP thread +73: 73: Using 1 OpenMP thread 73: 73: @@ -280621,32 +280756,16 @@ 73: Writing final coordinates. 73: 73: Writing final coordinates. +73: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (25 ms) +73: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 73: You have set rlist larger than the interaction cut-off, but you also have 73: verlet-buffer-tolerance > 0. Will set rlist using 73: verlet-buffer-tolerance. 73: -73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -73: You have set rlist larger than the interaction cut-off, but you also have -73: verlet-buffer-tolerance > 0. Will set rlist using -73: verlet-buffer-tolerance. -73: +73: Setting the LD random seed to -413599236 73: Generating 1-4 interactions: fudge = 0.5 -73: Number of degrees of freedom in T-Coupling group System is 9.00 -73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -73: You are using a plain Coulomb cut-off, which might produce artifacts. -73: You might want to consider using PME electrostatics. -73: -73: -73: -73: There were 2 NOTEs -73: Setting the LD random seed to 1610594297 -73: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (171 ms) -73: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 -73: Setting the LD random seed to -1212678722 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: @@ -280654,9 +280773,16 @@ 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: -73: Setting gen_seed to -1078166305 +73: Setting gen_seed to -268841794 73: -73: Velocities were taken from a Maxwell distribution at 298 K +73: Velocities were taken from a Maxwell distribution at 278 K +73: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +73: You have set rlist larger than the interaction cut-off, but you also have +73: verlet-buffer-tolerance > 0. Will set rlist using +73: verlet-buffer-tolerance. +73: +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: @@ -280667,17 +280793,26 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data +73: Setting the LD random seed to -33629797 +73: +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +73: You are using a plain Coulomb cut-off, which might produce artifacts. +73: You might want to consider using PME electrostatics. +73: +73: +73: +73: There were 2 NOTEs +73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: 73: Generated 3 of the 3 1-4 parameter combinations -73: Generating 1-4 interactions: fudge = 0.5 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: -73: Setting gen_seed to -566764675 +73: Setting gen_seed to 1876674359 73: -73: Velocities were taken from a Maxwell distribution at 278 K +73: Velocities were taken from a Maxwell distribution at 298 K 73: Number of degrees of freedom in T-Coupling group System is 9.00 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -280690,21 +280825,30 @@ 73: 73: This run will generate roughly 0 Mb of data 73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: 73: There were 2 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: +73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +73: 73: This is simulation 0 out of 2 running as a composite GROMACS 73: multi-simulation job. Setup for this simulation: 73: 73: Using 2 MPI processes +73: This is simulation 1 out of 2 running as a composite GROMACS +73: multi-simulation job. Setup for this simulation: +73: +73: Using 2 MPI processes +73: Using 1 OpenMP thread per MPI process +73: 73: Using 1 OpenMP thread per MPI process 73: 73: @@ -280712,17 +280856,6 @@ 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). -73: starting mdrun 'spc2' -73: 2 steps, 0.0 ps. -73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -73: -73: This is simulation 1 out of 2 running as a composite GROMACS -73: multi-simulation job. Setup for this simulation: -73: -73: Using 2 MPI processes -73: Using 1 OpenMP thread per MPI process -73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. @@ -280730,6 +280863,8 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'spc2' 73: 2 steps, 0.0 ps. +73: starting mdrun 'spc2' +73: 2 steps, 0.0 ps. 73: 73: Writing final coordinates. 73: @@ -280738,25 +280873,25 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 22.5%. -73: The balanceable part of the MD step is 8%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 1.8%. +73: Average load imbalance: 4.6%. +73: The balanceable part of the MD step is 11%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.5%. 73: 73: -73: NOTE: 52 % of the run time was spent communicating energies, +73: NOTE: 50 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 25.7%. -73: The balanceable part of the MD step is 9%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 2.4%. +73: Average load imbalance: 22.6%. +73: The balanceable part of the MD step is 12%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 2.7%. 73: 73: 73: NOTE: 48 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options -73: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (48 ms) +73: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (25 ms) 73: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: @@ -280770,6 +280905,7 @@ 73: and should not be used for new production simulations (in our opinion). 73: We recommend using the C-rescale barostat instead. 73: +73: Setting the LD random seed to -1098366989 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 73: You have set rlist larger than the interaction cut-off, but you also have @@ -280782,19 +280918,26 @@ 73: and should not be used for new production simulations (in our opinion). 73: We recommend using the C-rescale barostat instead. 73: -73: Generating 1-4 interactions: fudge = 0.5 -73: Setting the LD random seed to -67110913 -73: Setting the LD random seed to -577541 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: 73: Generated 3 of the 3 1-4 parameter combinations +73: Setting the LD random seed to -113649731 +73: Generating 1-4 interactions: fudge = 0.5 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: -73: Setting gen_seed to -2490394 +73: Generated 3 of the 3 non-bonded parameter combinations +73: Generating 1-4 interactions: fudge = 0.5 73: -73: Velocities were taken from a Maxwell distribution at 298 K +73: +73: Setting gen_seed to -135118981 +73: +73: Velocities were taken from a Maxwell distribution at 278 K +73: Generated 3 of the 3 1-4 parameter combinations +73: Number of degrees of freedom in T-Coupling group System is 9.00 +73: +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: @@ -280804,10 +280947,12 @@ 73: 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: +73: Setting gen_seed to -806486043 +73: +73: 73: This run will generate roughly 0 Mb of data -73: Number of degrees of freedom in T-Coupling group System is 9.00 73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: @@ -280816,64 +280961,52 @@ 73: There were 2 NOTEs 73: 73: There was 1 WARNING +73: Velocities were taken from a Maxwell distribution at 298 K +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: -73: Generated 3 of the 3 non-bonded parameter combinations -73: -73: Generated 3 of the 3 1-4 parameter combinations -73: -73: Excluding 2 bonded neighbours molecule type 'SOL' -73: Generating 1-4 interactions: fudge = 0.5 +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: -73: Setting gen_seed to -1497890819 +73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 73: -73: Velocities were taken from a Maxwell distribution at 278 K -73: Number of degrees of freedom in T-Coupling group System is 9.00 +73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: +73: This run will generate roughly 0 Mb of data +73: 73: There were 2 NOTEs 73: 73: There was 1 WARNING -73: -73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -73: -73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -73: -73: Note that mdrun will redetermine rlist based on the actual pair-list setup -73: -73: This run will generate roughly 0 Mb of data +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: +73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +73: +73: This is simulation 1 out of 2 running as a composite GROMACS +73: multi-simulation job. Setup for this simulation: +73: +73: Using 2 MPI processes 73: This is simulation 0 out of 2 running as a composite GROMACS 73: multi-simulation job. Setup for this simulation: 73: 73: Using 2 MPI processes 73: Using 1 OpenMP thread per MPI process 73: +73: Using 1 OpenMP thread per MPI process +73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). -73: starting mdrun 'spc2' -73: 2 steps, 0.0 ps. -73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -73: -73: This is simulation 1 out of 2 running as a composite GROMACS -73: multi-simulation job. Setup for this simulation: -73: -73: Using 2 MPI processes -73: Using 1 OpenMP thread per MPI process -73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. @@ -280881,51 +281014,53 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'spc2' 73: 2 steps, 0.0 ps. +73: starting mdrun 'spc2' +73: 2 steps, 0.0 ps. +73: +73: Writing final coordinates. 73: 73: Writing final coordinates. 73: 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 0.5%. -73: The balanceable part of the MD step is 12%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.1%. -73: -73: -73: NOTE: 48 % of the run time was spent communicating energies, -73: you might want to increase some nst* mdp options +73: Average load imbalance: 32.8%. +73: The balanceable part of the MD step is 5%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.7%. 73: -73: Writing final coordinates. 73: 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 1.0%. -73: The balanceable part of the MD step is 7%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.1%. +73: Average load imbalance: 8.6%. +73: The balanceable part of the MD step is 5%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.4%. +73: 73: +73: NOTE: 46 % of the run time was spent communicating energies, +73: you might want to increase some nst* mdp options 73: 73: NOTE: 49 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options -73: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (41 ms) -73: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (920 ms total) +73: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (25 ms) +73: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (113 ms total) 73: 73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest -73: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 -73: Setting the LD random seed to 1601632775 -73: Setting the LD random seed to -562036763 +73: Setting the LD random seed to 2013228027 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: 73: Generated 3 of the 3 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' +73: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +73: Setting the LD random seed to 1803354078 73: -73: Setting gen_seed to -12623934 -73: -73: Velocities were taken from a Maxwell distribution at 268 K +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +73: You have set rlist larger than the interaction cut-off, but you also have +73: verlet-buffer-tolerance > 0. Will set rlist using +73: verlet-buffer-tolerance. 73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 73: You have set rlist larger than the interaction cut-off, but you also have @@ -280935,46 +281070,59 @@ 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group System is 9.00 73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +73: You are using a plain Coulomb cut-off, which might produce artifacts. +73: You might want to consider using PME electrostatics. +73: +73: +73: +73: There were 2 NOTEs +73: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 73: You have set rlist larger than the interaction cut-off, but you also have 73: verlet-buffer-tolerance > 0. Will set rlist using 73: verlet-buffer-tolerance. 73: +73: Generating 1-4 interactions: fudge = 0.5 +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExSetting the LD random seed to -42297353 +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +73: You are using a plain Coulomb cut-off, which might produce artifacts. +73: You might want to consider using PME electrostatics. 73: -73: Generated 3 of the 3 non-bonded parameter combinations 73: -73: Generated 3 of the 3 1-4 parameter combinations 73: -73: Excluding 2 bonded neighbours molecule type 'SOL' +73: There were 2 NOTEs 73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 73: You have set rlist larger than the interaction cut-off, but you also have 73: verlet-buffer-tolerance > 0. Will set rlist using 73: verlet-buffer-tolerance. 73: 73: Generating 1-4 interactions: fudge = 0.5 +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: -73: Setting gen_seed to -23087209 +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +73: You are using a plain Coulomb cut-off, which might produce artifacts. +73: You might want to consider using PME electrostatics. 73: -73: Velocities were taken from a Maxwell distribution at 278 K 73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: -73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +73: There were 2 NOTEs +73: Generating 1-4 interactions: fudge = 0.5 +73: Number of degrees of freedom in T-Coupling group System is 9.00 73: -73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +73: You are using a plain Coulomb cut-off, which might produce artifacts. +73: You might want to consider using PME electrostatics. 73: -73: Generated 3 of the 3 non-bonded parameter combinations 73: -73: Generated 3 of the 3 1-4 parameter combinations 73: -73: Excluding 2 bonded neighbours molecule type 'SOL' +73: There were 2 NOTEs 73: -73: Setting gen_seed to -268782306 +73: Setting gen_seed to 1464564683 73: -73: Velocities were taken from a Maxwell distribution at 298 K +73: Velocities were taken from a Maxwell distribution at 268 K 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: @@ -280985,18 +281133,7 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data -73: Generating 1-4 interactions: fudge = 0.5 -73: Number of degrees of freedom in T-Coupling group System is 9.00 -73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -73: You are using a plain Coulomb cut-off, which might produce artifacts. -73: You might want to consider using PME electrostatics. -73: -73: -73: -73: There were 2 NOTEs -73: Number of degrees of freedom in T-Coupling group System is 9.00 -73: Setting the LD random seed to -1343038468 +73: Setting the LD random seed to -9502982 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: @@ -281004,7 +281141,7 @@ 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: -73: Setting gen_seed to -120002601 +73: Setting gen_seed to -617169670 73: 73: Velocities were taken from a Maxwell distribution at 288 K 73: @@ -281017,41 +281154,39 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data +73: Setting the LD random seed to 1073610511 73: -73: Note that mdrun will redetermine rlist based on the actual pair-list setup +73: Generated 3 of the 3 non-bonded parameter combinations 73: -73: This run will generate roughly 0 Mb of data -73: changeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -73: You have set rlist larger than the interaction cut-off, but you also have -73: verlet-buffer-tolerance > 0. Will set rlist using -73: verlet-buffer-tolerance. +73: Generated 3 of the 3 1-4 parameter combinations 73: -73: Generating 1-4 interactions: fudge = 0.5 -73: Number of degrees of freedom in T-Coupling group System is 9.00 +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -73: You are using a plain Coulomb cut-off, which might produce artifacts. -73: You might want to consider using PME electrostatics. +73: Setting gen_seed to -192292949 73: +73: Velocities were taken from a Maxwell distribution at 278 K 73: +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: -73: There were 2 NOTEs +73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -73: You are using a plain Coulomb cut-off, which might produce artifacts. -73: You might want to consider using PME electrostatics. +73: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 73: +73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: +73: This run will generate roughly 0 Mb of data 73: -73: There were 2 NOTEs +73: Generated 3 of the 3 non-bonded parameter combinations 73: -73: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -73: You are using a plain Coulomb cut-off, which might produce artifacts. -73: You might want to consider using PME electrostatics. +73: Generated 3 of the 3 1-4 parameter combinations 73: +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: +73: Setting gen_seed to 1648361070 73: -73: There were 2 NOTEs +73: Velocities were taken from a Maxwell distribution at 298 K +73: +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 73: 73: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 73: @@ -281060,35 +281195,9 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExcReading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -73: hangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 73: -73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -73: -73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -73: -73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -73: -73: This is simulation 0 out of 4 running as a composite GROMACS -73: multi-simulation job. Setup for this simulation: -73: -73: Using 1 MPI process -73: This is simulation 2 out of 4 running as a composite GROMACS -73: multi-simulation job. Setup for this simulation: -73: -73: Using 1 MPI process -73: This is simulation 1 out of 4 running as a composite GROMACS -73: multi-simulation job. Setup for this simulation: -73: -73: Using 1 MPI process -73: Using 1 OpenMP thread -73: -73: Using 1 OpenMP thread -73: 73: This is simulation 3 out of 4 running as a composite GROMACS 73: multi-simulation job. Setup for this simulation: 73: @@ -281103,7 +281212,14 @@ 73: starting mdrun 'spc2' 73: 100 steps, 0.1 ps. 73: -73: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +73: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +73: +73: This is simulation 2 out of 4 running as a composite GROMACS +73: multi-simulation job. Setup for this simulation: +73: +73: Using 1 MPI process 73: Using 1 OpenMP thread 73: 73: @@ -281114,7 +281230,16 @@ 73: starting mdrun 'spc2' 73: 100 steps, 0.1 ps. 73: -73: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +73: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +73: +73: This is simulation 1 out of 4 running as a composite GROMACS +73: multi-simulation job. Setup for this simulation: +73: +73: Using 1 MPI process +73: Using 1 OpenMP thread +73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. @@ -281123,7 +281248,17 @@ 73: starting mdrun 'spc2' 73: 100 steps, 0.1 ps. 73: -73: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +73: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +73: +73: This is simulation 0 out of 4 running as a composite GROMACS +73: multi-simulation job. Setup for this simulation: +73: +73: Using 1 MPI process +73: Using 1 OpenMP thread +73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. @@ -281132,7 +281267,7 @@ 73: starting mdrun 'spc2' 73: 100 steps, 0.1 ps. 73: -73: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +73: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps 73: 73: Writing final coordinates. 73: @@ -281141,20 +281276,8 @@ 73: Writing final coordinates. 73: 73: Writing final coordinates. -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 psOverriding nsteps with value passed on the command line: 2 steps, 0.002 ps -73: -73: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -73: -73: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -73: -73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -73: 73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 73: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 73: @@ -281163,11 +281286,19 @@ 73: multi-simulation job. Setup for this simulation: 73: 73: Using 1 MPI process +73: Using 1 OpenMP thread 73: -73: This is simulation 2 out of 4 running as a composite GROMACS -73: multi-simulation job. Setup for this simulation: 73: -73: Using 1 MPI process +73: NOTE: The number of threads is not equal to the number of (logical) cpus +73: and the -pin option is set to auto: will not pin threads to cpus. +73: This can lead to significant performance degradation. +73: Consider using -pin on (and -pinoffset in case you run multiple jobs). +73: starting mdrun 'spc2' +73: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +73: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +73: 73: 73: This is simulation 1 out of 4 running as a composite GROMACS 73: multi-simulation job. Setup for this simulation: @@ -281176,42 +281307,46 @@ 73: Using 1 OpenMP thread 73: 73: +73: NOTE: The number of threads is not equal to the number of (logical) cpus +73: and the -pin option is set to auto: will not pin threads to cpus. +73: This can lead to significant performance degradation. +73: Consider using -pin on (and -pinoffset in case you run multiple jobs). +73: starting mdrun 'spc2' +73: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +73: +73: 73: This is simulation 3 out of 4 running as a composite GROMACS 73: multi-simulation job. Setup for this simulation: 73: 73: Using 1 MPI process 73: Using 1 OpenMP thread 73: -73: Using 1 OpenMP thread Using 1 OpenMP thread -73: -73: -73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). +73: starting mdrun 'spc2' +73: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +73: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +73: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +73: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 73: -73: NOTE: The number of threads is not equal to the number of (logical) cpus -73: and the -pin option is set to auto: will not pin threads to cpus. -73: This can lead to significant performance degradation. -73: Consider using -pin on (and -pinoffset in case you run multiple jobs). +73: +73: This is simulation 2 out of 4 running as a composite GROMACS +73: multi-simulation job. Setup for this simulation: +73: +73: Using 1 MPI process +73: Using 1 OpenMP thread 73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). -73: NOTE: The number of threads is not equal to the number of (logical) cpus -73: and the -pin option is set to auto: will not pin threads to cpus. -73: This can lead to significant performance degradation. -73: Consider using -pin on (and -pinoffset in case you run multiple jobs). -73: starting mdrun 'spc2' -73: starting mdrun 'spc2' -73: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -73: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -73: starting mdrun 'spc2' -73: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 73: starting mdrun 'spc2' 73: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 73: @@ -281222,13 +281357,13 @@ 73: Writing final coordinates. 73: 73: Writing final coordinates. -73: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (609 ms) -73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (632 ms total) +73: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (55 ms) +73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (56 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 5 tests from 2 test suites ran. (1859 ms total) +73: [==========] 5 tests from 2 test suites ran. (390 ms total) 73: [ PASSED ] 5 tests. -73/89 Test #73: MdrunMultiSimReplexTests ..................... Passed 2.48 sec +73/89 Test #73: MdrunMultiSimReplexTests ..................... Passed 0.92 sec test 74 Start 74: MdrunMultiSimReplexEquivalenceTests @@ -281246,19 +281381,19 @@ 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: ngeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. @@ -281276,66 +281411,66 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 268 K -74: +74: Velocities were taken from a Maxwell distribution at 288 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 +74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: There were 2 NOTEs 74: +74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: -74: This run will generate roughly 0 Mb of data +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: There were 2 NOTEs +74: This run will generate roughly 0 Mb of data 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Velocities were taken from a Maxwell distribution at 268 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: There were 2 NOTEs +74: +74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data 74: -74: There were 2 NOTEs -74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Velocities were taken from a Maxwell distribution at 278 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Generated 330891 of the 330891 1-4 parameter combinations 74: -74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm +74: Velocities were taken from a Maxwell distribution at 298 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -281343,15 +281478,15 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 2 NOTEs 74: -74: Generated 330891 of the 330891 1-4 parameter combinations +74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: -74: Velocities were taken from a Maxwell distribution at 288 K +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -281362,56 +281497,50 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: This run will generate roughly 0 Mb of data +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: -74: This is simulation 3 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 1 MPI process -74: Using 1 OpenMP thread +74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: +74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: 74: This is simulation 0 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: +74: This is simulation 2 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread -74: -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 -74: 74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process +74: This is simulation 3 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 1 MPI process +74: +74: Using 1 MPI process +74: Using 1 OpenMP thread +74: +74: Using 1 OpenMP thread +74: +74: Using 1 OpenMP thread +74: 74: Using 1 OpenMP thread 74: 74: @@ -281419,16 +281548,16 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 -74: -74: This is simulation 2 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: 74: -74: Using 1 MPI process -74: Using 1 OpenMP thread +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -281436,6 +281565,12 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: @@ -281453,30 +281588,24 @@ 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (748 ms) +74: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (681 ms) 74: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -74: You are generating velocities so I am assuming you are equilibrating a -74: system. You are using Parrinello-Rahman pressure coupling, but this can -74: be unstable for equilibration. If your system crashes, try equilibrating -74: first with Berendsen pressure coupling. If you are not equilibrating the -74: system, you can probably ignore this warning. -74: -74: ngeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: You are generating velocities so I am assuming +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are generating velocities so I am assuming you are equilibrating a 74: system. You are using Parrinello-Rahman pressure coupling, but this can 74: be unstable for equilibration. If your system crashes, try equilibrating @@ -281484,27 +281613,33 @@ 74: system, you can probably ignore this warning. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are generating velocities so I am assuming you are equilibrating a 74: system. You are using Parrinello-Rahman pressure coupling, but this can 74: be unstable for equilibration. If your system crashes, try equilibrating 74: first with Berendsen pressure coupling. If you are not equilibrating the 74: system, you can probably ignore this warning. 74: +74: you are equilibrating a +74: system. You are using Parrinello-Rahman pressure coupling, but this can +74: be unstable for equilibration. If your system crashes, try equilibrating +74: first with Berendsen pressure coupling. If you are not equilibrating the +74: system, you can probably ignore this warning. 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are generating velocities so I am assuming you are equilibrating a 74: system. You are using Parrinello-Rahman pressure coupling, but this can 74: be unstable for equilibration. If your system crashes, try equilibrating @@ -281524,9 +281659,10 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: Velocities were taken from a Maxwell distribution at 288 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: @@ -281535,9 +281671,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -281551,7 +281686,7 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Velocities were taken from a Maxwell distribution at 268 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -281562,14 +281697,14 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: This run will generate roughly 0 Mb of data +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 2 NOTEs 74: 74: There was 1 WARNING @@ -281578,20 +281713,18 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 288 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Velocities were taken from a Maxwell distribution at 298 K 74: -74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: Generated 330891 of the 330891 1-4 parameter combinations 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: This run will generate roughly 0 Mb of data +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -281601,15 +281734,6 @@ 74: 74: There was 1 WARNING 74: -74: Generated 330891 of the 330891 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Velocities were taken from a Maxwell distribution at 268 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm @@ -281617,8 +281741,11 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -281627,11 +281754,24 @@ 74: There were 2 NOTEs 74: 74: There was 1 WARNING -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: +74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchanChanging nstlist from 10 to 25, rlist from 0.742 to 0.825 +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 +74: +74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 +74: +74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: 74: This is simulation 2 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: @@ -281639,32 +281779,21 @@ 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: geTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: -74: This is simulation 3 out of 4 running as a composite GROMACS +74: This is simulation 0 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: +74: This is simulation 3 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 +74: Using 1 MPI process +74: Using 1 OpenMP thread 74: -74: This is simulation 0 out of 4 running as a composite GROMACS +74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -281675,16 +281804,16 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 -74: -74: This is simulation 1 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: 74: -74: Using 1 MPI process -74: Using 1 OpenMP thread +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -281692,6 +281821,12 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: @@ -281708,16 +281843,16 @@ 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (797 ms) +74: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (712 ms) 74: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 74: 1 74: @@ -281744,13 +281879,13 @@ 74: 1 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 74: 1 74: @@ -281767,11 +281902,19 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: Velocities were taken from a Maxwell distribution at 288 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 3 NOTEs +74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm @@ -281780,7 +281923,16 @@ 74: 74: This run will generate roughly 0 Mb of data 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: Generated 330891 of the 330891 1-4 parameter combinations +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Velocities were taken from a Maxwell distribution at 268 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -281788,18 +281940,26 @@ 74: 74: There were 3 NOTEs 74: +74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 288 K +74: Velocities were taken from a Maxwell distribution at 298 K 74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: +74: Velocities were taken from a Maxwell distribution at 278 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 -74: Velocities were taken from a Maxwell distribution at 268 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -281809,64 +281969,39 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: +74: This run will generate roughly 0 Mb of data 74: 74: There were 3 NOTEs 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 3 NOTEs 74: -74: Generated 330891 of the 330891 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Velocities were taken from a Maxwell distribution at 298 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: 74: This run will generate roughly 0 Mb of data -74: -74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 @@ -281875,28 +282010,28 @@ 74: 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: -74: This is simulation 0 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 1 MPI process -74: This is simulation 2 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: 74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process +74: Using 1 OpenMP thread +74: 74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: -74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: Using 1 OpenMP thread +74: This is simulation 0 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: +74: Using 1 MPI process 74: Using 1 OpenMP thread 74: +74: This is simulation 2 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 1 MPI process 74: Using 1 OpenMP thread 74: 74: @@ -281910,11 +282045,11 @@ 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: -74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. @@ -281924,8 +282059,8 @@ 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: starting mdrun 'spc2' -74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. @@ -281943,41 +282078,40 @@ 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (792 ms) +74: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (671 ms) 74: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 74: 1 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExcha -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: You are generating velocities so I am assuming you are equilibrating a +74: system. You are using Parrinello-Rahman pressure coupling, but this can +74: be unstable for equilibration. If your system crashes, try equilibrating +74: first with Berendsen pressure coupling. If you are not equilibrating the +74: system, you can probably ignore this warning. +74: +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 74: 1 74: 74: -74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -74: You are generating velocities so I am assuming you are equilibrating a -74: system. You are using Parrinello-Rahman pressure coupling, but this can -74: be unstable for equilibration. If your system crashes, try equilibrating -74: first with Berendsen pressure coupling. If you are not equilibrating the -74: system, you can probably ignore this warning. -74: -74: -74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are generating velocities so I am assuming you are equilibrating a 74: system. You are using Parrinello-Rahman pressure coupling, but this can 74: be unstable for equilibration. If your system crashes, try equilibrating @@ -281985,46 +282119,47 @@ 74: system, you can probably ignore this warning. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 74: 1 74: 74: -74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are generating velocities so I am assuming you are equilibrating a 74: system. You are using Parrinello-Rahman pressure coupling, but this can 74: be unstable for equilibration. If your system crashes, try equilibrating 74: first with Berendsen pressure coupling. If you are not equilibrating the 74: system, you can probably ignore this warning. 74: -74: ngeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 74: 1 74: 74: -74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are generating velocities so I am assuming you are equilibrating a 74: system. You are using Parrinello-Rahman pressure coupling, but this can 74: be unstable for equilibration. If your system crashes, try equilibrating 74: first with Berendsen pressure coupling. If you are not equilibrating the 74: system, you can probably ignore this warning. 74: -74: Generating 1-4 interactions: fudge = 0.5 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 0.5 74: Generated 330891 of the 330891 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 74: Generated 330891 of the 330891 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 0.5 74: Generated 330891 of the 330891 non-bonded parameter combinations @@ -282034,24 +282169,22 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Velocities were taken from a Maxwell distribution at 288 K 74: 74: Generated 330891 of the 330891 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Velocities were taken from a Maxwell distribution at 278 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -282059,6 +282192,8 @@ 74: 74: This run will generate roughly 0 Mb of data 74: +74: Velocities were taken from a Maxwell distribution at 268 K +74: 74: There were 3 NOTEs 74: 74: There was 1 WARNING @@ -282072,14 +282207,14 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: This run will generate roughly 0 Mb of data +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 3 NOTEs 74: 74: There was 1 WARNING @@ -282088,7 +282223,13 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 268 K +74: Velocities were taken from a Maxwell distribution at 298 K +74: +74: Generated 330891 of the 330891 1-4 parameter combinations +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Velocities were taken from a Maxwell distribution at 278 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -282099,61 +282240,43 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: This run will generate roughly 0 Mb of data +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 3 NOTEs 74: 74: There was 1 WARNING -74: -74: Generated 330891 of the 330891 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Velocities were taken from a Maxwell distribution at 288 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 3 NOTEs 74: 74: There was 1 WARNING -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: -74: This is simulation 1 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: +74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: -74: Using 1 MPI process -74: Using 1 OpenMP thread +74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: 74: This is simulation 3 out of 4 running as a composite GROMACS @@ -282162,14 +282285,6 @@ 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: 74: This is simulation 2 out of 4 running as a composite GROMACS @@ -282178,15 +282293,14 @@ 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: +74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 +74: +74: This is simulation 1 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 1 MPI process +74: Using 1 OpenMP thread 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: 74: This is simulation 0 out of 4 running as a composite GROMACS @@ -282200,6 +282314,27 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: @@ -282218,16 +282353,16 @@ 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (530 ms) +74: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (652 ms) 74: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: ngeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. @@ -282242,15 +282377,15 @@ 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Velocities were taken from a Maxwell distribution at 298 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Generated 330891 of the 330891 1-4 parameter combinations 74: -74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm +74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -282258,18 +282393,7 @@ 74: 74: 74: -74: 74: There were 2 NOTEs -74: This run will generate roughly 0 Mb of data -74: -74: Generated 330891 of the 330891 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Velocities were taken from a Maxwell distribution at 278 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: @@ -282277,35 +282401,39 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: This run will generate roughly 0 Mb of data +74: Number of degrees of freedom in T-Coupling group System is 27.00 +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: +74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: +74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 +74: 74: This is simulation 1 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes 74: Using 1 OpenMP thread per MPI process 74: -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 -74: 74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: @@ -282317,6 +282445,13 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: @@ -282327,26 +282462,23 @@ 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 0.7%. -74: The balanceable part of the MD step is 51%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.4%. +74: Average load imbalance: 2.9%. +74: The balanceable part of the MD step is 42%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 1.2%. 74: 74: 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 1.4%. -74: The Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file +74: Average load imbalance: 4.8%. +74: The balanceable part of the MD step is 40%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 2.0%. +74: +74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 balanceable part of the MD step is 11%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.2%. -74: -74: -74: NOTE: 7 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options -74: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (424 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +74: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (530 ms) 74: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -282386,15 +282518,15 @@ 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Velocities were taken from a Maxwell distribution at 298 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Generated 330891 of the 330891 1-4 parameter combinations 74: -74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm +74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -282402,20 +282534,20 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 2 NOTEs 74: 74: There was 1 WARNING 74: -74: Generated 330891 of the 330891 1-4 parameter combinations +74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: -74: Velocities were taken from a Maxwell distribution at 278 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: @@ -282423,43 +282555,41 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 2 NOTEs 74: 74: There was 1 WARNING -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: +74: This is simulation 1 out of 2 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 2 MPI processes 74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes 74: Using 1 OpenMP thread per MPI process 74: +74: Using 1 OpenMP thread per MPI process +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: This is simulation 1 out of 2 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -282467,6 +282597,8 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: @@ -282475,47 +282607,43 @@ 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 1.0%. -74: The balanceable part of the MD step is 50%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.5%. -74: +74: Average load imbalance: 1.1%. +74: The balanceable part of the MD step is 32%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.4%. 74: -74: NOTE: 25 % of the run time was spent in domain decomposition, -74: 1 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 5.3%. -74: The balanceable part of the MD step is 15%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.8%. +74: Average load imbalance: 4.3%. +74: The balanceable part of the MD step is 30%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 1.3%. 74: 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (383 ms) +74: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (583 ms) 74: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 74: 1 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 74: 1 74: @@ -282528,6 +282656,12 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: +74: Velocities were taken from a Maxwell distribution at 298 K +74: +74: Generated 330891 of the 330891 1-4 parameter combinations +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: 74: Velocities were taken from a Maxwell distribution at 278 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: @@ -282539,24 +282673,26 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +74: This run will generate roughly 0 Mb of data +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 3 NOTEs +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: Generated 330891 of the 330891 1-4 parameter combinations +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Velocities were taken from a Maxwell distribution at 298 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: +74: There were 3 NOTEs 74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: @@ -282565,17 +282701,9 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: -74: There were 3 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 @@ -282588,9 +282716,9 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -74: +74: Using 1 OpenMP thread per MPI process 74: +74: Using 1 OpenMP thread per MPI process 74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -282603,8 +282731,8 @@ 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. @@ -282614,37 +282742,37 @@ 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 1.4%. -74: The balanceable part of the MD step is 47%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.7%. +74: Average load imbalance: 1.2%. +74: The balanceable part of the MD step is 27%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.3%. 74: 74: 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 0.9%. -74: The balanceable part of the MD step is 2%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.0%. +74: Average load imbalance: 5.2%. +74: The balanceable part of the MD step is 26%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 1.3%. 74: 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (560 ms) +74: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (540 ms) 74: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 74: 1 74: 74: -74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 74: You are generating velocities so I am assuming you are equilibrating a 74: system. You are using Parrinello-Rahman pressure coupling, but this can 74: be unstable for equilibration. If your system crashes, try equilibrating @@ -282652,18 +282780,18 @@ 74: system, you can probably ignore this warning. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 74: 1 74: 74: -74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +74: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 74: You are generating velocities so I am assuming you are equilibrating a 74: system. You are using Parrinello-Rahman pressure coupling, but this can 74: be unstable for equilibration. If your system crashes, try equilibrating @@ -282680,15 +282808,15 @@ 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Velocities were taken from a Maxwell distribution at 298 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Generated 330891 of the 330891 1-4 parameter combinations 74: -74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm +74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -282696,19 +282824,20 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 3 NOTEs 74: 74: There was 1 WARNING 74: -74: Generated 330891 of the 330891 1-4 parameter combinations +74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: Number of degrees of freedom in T-Coupling group System is 27.00 74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -282719,7 +282848,6 @@ 74: There were 3 NOTEs 74: 74: There was 1 WARNING -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: @@ -282728,23 +282856,23 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: -74: This is simulation 0 out of 2 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: 74: This is simulation 1 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes +74: This is simulation 0 out of 2 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 2 MPI processes +74: Using 1 OpenMP thread per MPI process +74: 74: Using 1 OpenMP thread per MPI process 74: 74: @@ -282764,52 +282892,53 @@ 74: 74: Writing final coordinates. 74: +74: Writing final coordinates. 74: -74: Dynamic load balancing report: -74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 2.6%. -74: The balanceable part of the MD step is 52%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 1.3%. 74: +74: Dynamic load balancing report: +74: DLB was turned on during the run due to measured imbalance. +74: Average load imbalance: 4.7%. +74: The balanceable part of the MD step is 50%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 2.4%. +74: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 74: -74: Writing final coordinates. 74: 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 2.8%. -74: The balanceable part of the MD step is 49%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 1.4%. +74: Average load imbalance: 0.2%. +74: The balanceable part of the MD step is 53%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.1%. 74: 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (634 ms) -74: [----------] 8 tests from LF/ReplicaExchangeTest (4936 ms total) +74: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (556 ms) +74: [----------] 8 tests from LF/ReplicaExchangeTest (4935 ms total) 74: 74: [----------] 2 tests from VV/ReplicaExchangeTest 74: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. @@ -282827,14 +282956,8 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 298 K -74: +74: Velocities were taken from a Maxwell distribution at 268 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 -74: Generated 330891 of the 330891 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Velocities were taken from a Maxwell distribution at 288 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -282846,7 +282969,7 @@ 74: 74: This run will generate roughly 0 Mb of data 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -282858,7 +282981,8 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 268 K +74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -282868,10 +282992,7 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 27.00 -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -282879,20 +283000,22 @@ 74: 74: There were 2 NOTEs 74: +74: This run will generate roughly 0 Mb of data +74: 74: Generated 330891 of the 330891 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Velocities were taken from a Maxwell distribution at 278 K -74: Number of degrees of freedom in T-Coupling group System is 27.00 +74: Velocities were taken from a Maxwell distribution at 288 K 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Generated 330891 of the 330891 1-4 parameter combinations 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 74: +74: Velocities were taken from a Maxwell distribution at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: @@ -282902,64 +283025,64 @@ 74: 74: This run will generate roughly 0 Mb of data 74: -74: There were 2 NOTEs -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm 74: +74: There were 2 NOTEs 74: Number of degrees of freedom in T-Coupling group System is 27.00 -74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: -74: This run will generate roughly 0 Mb of data 74: 74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: +74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: -74: This is simulation 1 out of 4 running as a composite GROMACS +74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 +74: +74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: -74: This is simulation 3 out of 4 running as a composite GROMACS +74: This is simulation 0 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: -74: This is simulation 0 out of 4 running as a composite GROMACS +74: This is simulation 1 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 1 MPI process +74: Using 1 OpenMP thread +74: +74: This is simulation 2 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -282970,16 +283093,16 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. -74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 -74: -74: This is simulation 2 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: 74: -74: Using 1 MPI process -74: Using 1 OpenMP thread +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -282987,6 +283110,12 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: @@ -283003,16 +283132,16 @@ 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (933 ms) +74: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (640 ms) 74: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExcha 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: ngeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. @@ -283027,16 +283156,7 @@ 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Velocities were taken from a Maxwell distribution at 298 K -74: -74: Generated 330891 of the 330891 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Velocities were taken from a Maxwell distribution at 278 K 74: Number of degrees of freedom in T-Coupling group System is 27.00 -74: Number of degrees of freedom in T-Coupling group System is 27.00 -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -283046,16 +283166,25 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 2 NOTEs 74: +74: Generated 330891 of the 330891 1-4 parameter combinations +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 27.00 +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: 74: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.742 nm, buffer size 0.042 nm @@ -283071,9 +283200,9 @@ 74: This run will generate roughly 0 Mb of data 74: 74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 74: 74: Changing nstlist from 10 to 25, rlist from 0.742 to 0.825 @@ -283083,14 +283212,6 @@ 74: 74: Using 2 MPI processes 74: Using 1 OpenMP thread per MPI process -74: -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 16 steps, 0.0 ps. 74: This is simulation 1 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: @@ -283098,12 +283219,20 @@ 74: Using 1 OpenMP thread per MPI process 74: 74: +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 16 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 16 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: @@ -283112,32 +283241,29 @@ 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 0.9%. -74: The balanceable part of the MD step is 37%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.3%. +74: Average load imbalance: 3.6%. +74: The balanceable part of the MD step is 36%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 1.3%. +74: 74: -74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 1.3%. -74: The balanceable part of the MD step is 38%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.5%. -74: -74: -74: NOTE: 47 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options +74: Average load imbalance: 3.4%. +74: The balanceable part of the MD step is 39%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 1.3%. 74: +74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 74: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (564 ms) -74: [----------] 2 tests from VV/ReplicaExchangeTest (1540 ms total) +74: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (446 ms) +74: [----------] 2 tests from VV/ReplicaExchangeTest (1088 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 10 tests from 2 test suites ran. (6750 ms total) +74: [==========] 10 tests from 2 test suites ran. (6213 ms total) 74: [ PASSED ] 10 tests. -74/89 Test #74: MdrunMultiSimReplexEquivalenceTests .......... Passed 7.35 sec +74/89 Test #74: MdrunMultiSimReplexEquivalenceTests .......... Passed 6.77 sec test 75 Start 75: MdrunMpi1RankPmeTests @@ -283147,7 +283273,7 @@ 75: [==========] Running 19 tests from 1 test suite. 75: [----------] Global test environment set-up. 75: [----------] 19 tests from ReproducesEnergies/PmeTest -75: Setting the LD random seed to -1176945162 +75: Setting the LD random seed to -1981813889 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -283159,13 +283285,13 @@ 75: 75: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 75: NVE simulation: will use the initial temperature of 1046.791 K for 75: determining the Verlet buffer size 75: 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K -75: 75: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 75: 75: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -283183,15 +283309,15 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: There were 2 NOTEs 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 75: For a correct single-point energy evaluation with nsteps = 0, use 75: continuation = yes to avoid constraining the input coordinates. 75: -75: Setting the LD random seed to -263807878 +75: Setting the LD random seed to -69632131 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -283203,13 +283329,13 @@ 75: Number of degrees of freedom in T-Coupling group rest is 13.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: -75: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 75: NVE simulation: will use the initial temperature of 966.268 K for 75: determining the Verlet buffer size 75: 75: +75: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 75: 75: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm @@ -283229,11 +283355,11 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: There were 3 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI process @@ -283248,13 +283374,13 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.355 0.678 200.0 +75: Time: 0.072 0.036 199.5 75: (ns/day) (hour/ns) -75: Performance: 2.677 8.966 +75: Performance: 50.059 0.479 75: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (1087 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (231 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI process @@ -283269,14 +283395,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.549 0.774 200.0 +75: Time: 0.069 0.035 199.6 75: (ns/day) (hour/ns) -75: Performance: 2.343 10.245 +75: Performance: 52.104 0.461 75: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -75: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -75: Can not increase nstlist because an NVE ensemble is used -75: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (861 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (43 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -283302,6 +283425,9 @@ 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI process 75: 75: Non-default thread affinity set, disabling internal thread affinity @@ -283312,21 +283438,12 @@ 75: 0 steps, 0.0 ps. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.100 0.050 199.5 +75: Time: 0.008 0.004 196.2 75: (ns/day) (hour/ns) -75: Performance: 1.716 13.987 +75: Performance: 20.517 1.170 75: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (681 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (693 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -75: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -75: Can not increase nstlist because an NVE ensemble is used -75: Using 1 MPI process -75: -75: Non-default thread affinity set, disabling internal thread affinity -75: -75: Using 2 OpenMP threads -75: 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: 75: it targets GPU execution, but no compatible devices were detected @@ -283406,20 +283523,26 @@ 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu +75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +75: Can not increase nstlist because an NVE ensemble is used +75: Using 1 MPI process +75: +75: Non-default thread affinity set, disabling internal thread affinity +75: +75: Using 2 OpenMP threads +75: 75: starting mdrun 'spc-and-methanol' 75: 20 steps, 0.0 ps. 75: 75: Writing final coordinates. 75: -75: NOTE: 12 % of the run time was spent in domain decomposition, -75: 4 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.814 0.407 200.0 +75: Time: 0.080 0.040 199.6 75: (ns/day) (hour/ns) -75: Performance: 4.455 5.387 -75: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (490 ms) +75: Performance: 45.309 0.530 +75: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (48 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -283436,10 +283559,10 @@ 75: Non-GPU build of GROMACS. 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -75: [----------] 19 tests from ReproducesEnergies/PmeTest (3123 ms total) +75: [----------] 19 tests from ReproducesEnergies/PmeTest (1018 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 19 tests from 1 test suite ran. (3223 ms total) +75: [==========] 19 tests from 1 test suite ran. (1091 ms total) 75: [ PASSED ] 4 tests. 75: [ SKIPPED ] 15 tests, listed below: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -283457,9 +283580,7 @@ 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -75: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -75/89 Test #75: MdrunMpi1RankPmeTests ........................ Passed 3.76 sec +75/89 Test #75: MdrunMpi1RankPmeTests ........................ Passed 1.58 sec test 76 Start 76: MdrunMpi2RankPmeTests @@ -283469,7 +283590,7 @@ 76: [==========] Running 19 tests from 1 test suite. 76: [----------] Global test environment set-up. 76: [----------] 19 tests from ReproducesEnergies/PmeTest -76: Setting the LD random seed to -872456913 +76: Setting the LD random seed to -564339969 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -283479,15 +283600,15 @@ 76: Number of degrees of freedom in T-Coupling group rest is 12.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: -76: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K -76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 76: NVE simulation: will use the initial temperature of 1046.791 K for 76: determining the Verlet buffer size 76: 76: +76: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K +76: 76: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -283508,12 +283629,12 @@ 76: 76: 76: There were 2 NOTEs +76: Setting the LD random seed to -1312819330 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 76: For a correct single-point energy evaluation with nsteps = 0, use 76: continuation = yes to avoid constraining the input coordinates. 76: -76: Setting the LD random seed to -1076011009 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -283525,15 +283646,24 @@ 76: Number of degrees of freedom in T-Coupling group rest is 13.00 76: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +76: NVE simulation: will use the initial temperature of 966.268 K for +76: determining the Verlet buffer size +76: +76: 76: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -76: NVE simulation: will use the initial temperature of 966.268 K for -76: determining the Verlet buffer size +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +76: The optimal PME mesh load for parallel simulations is below 0.5 +76: and for highly parallel simulations between 0.25 and 0.33, +76: for higher performance, increase the cut-off and the PME grid spacing. 76: 76: +76: +76: There were 3 NOTEs +76: 76: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 76: 76: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -283545,16 +283675,8 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -76: The optimal PME mesh load for parallel simulations is below 0.5 -76: and for highly parallel simulations between 0.25 and 0.33, -76: for higher performance, increase the cut-off and the PME grid spacing. -76: -76: -76: -76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI processes @@ -283563,7 +283685,6 @@ 76: 76: Using 2 OpenMP threads per MPI process 76: -76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu 76: starting mdrun 'spc-and-methanol' 76: 20 steps, 0.0 ps. 76: @@ -283572,19 +283693,22 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 5.6%. -76: The balanceable part of the MD step is 30%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.7%. +76: Average load imbalance: 7.0%. +76: The balanceable part of the MD step is 21%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.5%. +76: 76: +76: NOTE: 19 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 5.564 1.391 400.0 +76: Time: 0.144 0.036 398.6 76: (ns/day) (hour/ns) -76: Performance: 1.304 18.402 +76: Performance: 50.046 0.480 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (1844 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (239 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI processes @@ -283601,22 +283725,29 @@ 76: 76: Dynamic load balancing report: 76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 10.6%. -76: The balanceable part of the MD step is 27%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 2.9%. +76: Average load imbalance: 14.8%. +76: The balanceable part of the MD step is 21%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 3.1%. 76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 6 % of the run time was spent communicating energies, +76: NOTE: 17 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 4.177 1.044 399.9 +76: Time: 0.150 0.038 398.9 76: (ns/day) (hour/ns) -76: Performance: 1.737 13.815 +76: Performance: 48.363 0.496 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (1148 ms) -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (46 ms) +76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu +76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) +76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu +76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) +76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto +76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) +76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI processes @@ -283625,32 +283756,21 @@ 76: 76: Using 2 OpenMP threads per MPI process 76: -76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu -76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) -76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu -76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto -76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) -76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu 76: starting mdrun 'spc-and-methanol' 76: 0 steps, 0.0 ps. 76: -76: NOTE: 24 % of the run time was spent in domain decomposition, -76: 6 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.505 0.128 393.9 +76: Time: 0.013 0.003 384.4 76: (ns/day) (hour/ns) -76: Performance: 0.674 35.600 +76: Performance: 24.810 0.967 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (1121 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (699 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI processes @@ -283664,13 +283784,14 @@ 76: 76: Writing final coordinates. 76: -76: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (1140 ms) 76: Core t (s) Wall t (s) (%) -76: Time: 4.139 1.035 399.9 +76: Time: 0.424 0.106 399.5 76: (ns/day) (hour/ns) -76: Performance: 1.753 13.690 +76: Performance: 17.094 1.404 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (179 ms) +76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI processes @@ -283679,26 +283800,25 @@ 76: 76: Using 2 OpenMP threads per MPI process 76: -76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 76: starting mdrun 'spc-and-methanol' 76: 20 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 4.213 1.053 399.9 +76: Time: 0.154 0.039 398.8 76: (ns/day) (hour/ns) -76: Performance: 1.723 13.933 +76: Performance: 46.958 0.511 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (1120 ms) -76: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (44 ms) +76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI processes @@ -283711,17 +283831,17 @@ 76: 0 steps, 0.0 ps. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 1.515 0.379 399.7 +76: Time: 1.155 0.289 399.4 76: (ns/day) (hour/ns) -76: Performance: 0.228 105.266 +76: Performance: 0.299 80.350 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (748 ms) -76: Last energy frame read 0 time 0.000 [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (577 ms) +76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI processes @@ -283738,28 +283858,28 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 11.8%. -76: The balanceable part of the MD step is 2%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.3%. +76: Average load imbalance: 7.1%. +76: The balanceable part of the MD step is 20%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.5%. 76: 76: -76: NOTE: 48 % of the run time was spent communicating energies, +76: NOTE: 35 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 2.820 0.705 399.9 +76: Time: 0.285 0.071 399.3 76: (ns/day) (hour/ns) -76: Performance: 2.573 9.326 +76: Performance: 25.460 0.943 76: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (803 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (80 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -76: [----------] 19 tests from ReproducesEnergies/PmeTest (7959 ms total) +76: [----------] 19 tests from ReproducesEnergies/PmeTest (1869 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 19 tests from 1 test suite ran. (8049 ms total) +76: [==========] 19 tests from 1 test suite ran. (1964 ms total) 76: [ PASSED ] 7 tests. 76: [ SKIPPED ] 12 tests, listed below: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -283774,7 +283894,7 @@ 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -76/89 Test #76: MdrunMpi2RankPmeTests ........................ Passed 8.63 sec +76/89 Test #76: MdrunMpi2RankPmeTests ........................ Passed 2.45 sec test 77 Start 77: MdrunCoordinationBasicTests1Rank @@ -283784,7 +283904,6 @@ 77: [==========] Running 1 test from 1 test suite. 77: [----------] Global test environment set-up. 77: [----------] 1 test from BasicPropagators/PeriodicActionsTest -77: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -283795,6 +283914,7 @@ 77: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: Setting nstcalcenergy (100) equal to nstenergy (1) 77: +77: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 77: Generated 1 of the 1 non-bonded parameter combinations 77: 77: Excluding 1 bonded neighbours molecule type 'Argon' @@ -283816,7 +283936,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -283831,12 +283951,11 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.018 0.018 99.6 +77: Time: 0.017 0.017 99.2 77: (ns/day) (hour/ns) -77: Performance: 80.058 0.300 +77: Performance: 84.201 0.285 77: -77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriGenerated 1 of the 1 non-bonded parameter combinations -77: odicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +77: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of 77: your simulation. @@ -283845,8 +283964,6 @@ 77: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: Setting nstcalcenergy (100) equal to nstenergy (1) 77: -77: -77: Excluding 1 bonded neighbours molecule type 'Argon' 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -283854,6 +283971,11 @@ 77: determining the Verlet buffer size 77: 77: +77: There were 3 NOTEs +77: Generated 1 of the 1 non-bonded parameter combinations +77: +77: Excluding 1 bonded neighbours molecule type 'Argon' +77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -283863,9 +283985,7 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data -77: -77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -283880,9 +284000,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.5 +77: Time: 0.012 0.012 99.4 77: (ns/day) (hour/ns) -77: Performance: 166.166 0.144 +77: Performance: 123.015 0.195 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -283903,6 +284023,12 @@ 77: Generated 1 of the 1 non-bonded parameter combinations 77: 77: Excluding 1 bonded neighbours molecule type 'Argon' +77: Number of degrees of freedom in T-Coupling group System is 33.00 +77: +77: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +77: NVE simulation: will use the initial temperature of 68.810 K for +77: determining the Verlet buffer size +77: 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 77: @@ -283912,12 +284038,7 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: Number of degrees of freedom in T-Coupling group System is 33.00 -77: -77: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -77: NVE simulation: will use the initial temperature of 68.810 K for -77: determining the Verlet buffer size -77: +77: This run will generate roughly 0 Mb of data 77: 77: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: COM removal frequency is set to (1). @@ -283928,8 +284049,7 @@ 77: 77: 77: There were 5 NOTEs -77: This run will generate roughly 0 Mb of data -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -283940,26 +284060,13 @@ 77: 77: starting mdrun 'Argon' 77: 16 steps, 0.0 ps. -77: Generated 1 of the 1 non-bonded parameter combinations -77: -77: Excluding 1 bonded neighbours molecule type 'Argon' -77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: -77: This run will generate roughly 0 Mb of data 77: 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.006 0.006 99.3 +77: Time: 0.009 0.009 99.3 77: (ns/day) (hour/ns) -77: Performance: 251.843 0.095 +77: Performance: 155.019 0.155 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -283973,8 +284080,21 @@ 77: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 77: setting nstcomm equal to nstcalcenergy for less overhead 77: +77: Generated 1 of the 1 non-bonded parameter combinations +77: +77: Excluding 1 bonded neighbours molecule type 'Argon' 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: NVE simulation: will use the initial temperature of 68.810 K for 77: determining the Verlet buffer size @@ -283989,7 +284109,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -284004,22 +284124,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.017 99.7 +77: Time: 0.014 0.014 99.5 77: (ns/day) (hour/ns) -77: Performance: 85.182 0.282 -77: Generated 1 of the 1 non-bonded parameter combinations -77: -77: Excluding 1 bonded neighbours molecule type 'Argon' -77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: -77: This run will generate roughly 0 Mb of data +77: Performance: 104.731 0.229 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -284033,6 +284140,9 @@ 77: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 77: setting nstcomm equal to nstcalcenergy for less overhead 77: +77: Generated 1 of the 1 non-bonded parameter combinations +77: +77: Excluding 1 bonded neighbours molecule type 'Argon' 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -284040,6 +284150,16 @@ 77: determining the Verlet buffer size 77: 77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: COM removal frequency is set to (1). 77: Other settings require a global communication frequency of 100. @@ -284049,7 +284169,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -284064,9 +284184,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.010 0.010 99.6 +77: Time: 0.014 0.014 99.5 77: (ns/day) (hour/ns) -77: Performance: 143.040 0.168 +77: Performance: 101.714 0.236 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -284083,6 +284203,14 @@ 77: Generated 1 of the 1 non-bonded parameter combinations 77: 77: Excluding 1 bonded neighbours molecule type 'Argon' +77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: Number of degrees of freedom in T-Coupling group System is 33.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -284100,16 +284228,8 @@ 77: 77: There were 4 NOTEs 77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: 77: This run will generate roughly 0 Mb of data -77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -284124,18 +284244,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.6 +77: Time: 0.015 0.015 99.5 77: (ns/day) (hour/ns) -77: Performance: 116.605 0.206 +77: Performance: 97.298 0.247 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (137 ms) -77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (137 ms total) +77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (121 ms) +77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (121 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 1 test from 1 test suite ran. (191 ms total) +77: [==========] 1 test from 1 test suite ran. (242 ms total) 77: [ PASSED ] 1 test. -77/89 Test #77: MdrunCoordinationBasicTests1Rank ............. Passed 0.71 sec +77/89 Test #77: MdrunCoordinationBasicTests1Rank ............. Passed 0.76 sec test 78 Start 78: MdrunCoordinationBasicTests2Ranks @@ -284145,7 +284265,6 @@ 78: [==========] Running 1 test from 1 test suite. 78: [----------] Global test environment set-up. 78: [----------] 1 test from BasicPropagators/PeriodicActionsTest -78: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -284156,20 +284275,21 @@ 78: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: Setting nstcalcenergy (100) equal to nstenergy (1) 78: +78: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 78: Generated 1 of the 1 non-bonded parameter combinations 78: 78: Excluding 1 bonded neighbours molecule type 'Argon' 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: -78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -78: -78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -78: -78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: NVE simulation: will use the initial temperature of 68.810 K for 78: determining the Verlet buffer size 78: +78: +78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +78: +78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +78: 78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -284177,7 +284297,7 @@ 78: This run will generate roughly 0 Mb of data 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -284194,18 +284314,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.3%. -78: The balanceable part of the MD step is 58%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.8%. +78: Average load imbalance: 1.1%. +78: The balanceable part of the MD step is 54%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.6%. 78: 78: 78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.042 0.021 199.3 +78: Time: 0.039 0.019 198.9 78: (ns/day) (hour/ns) -78: Performance: 69.328 0.346 +78: Performance: 75.364 0.318 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -284216,6 +284336,9 @@ 78: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: Setting nstcalcenergy (100) equal to nstenergy (1) 78: +78: Generated 1 of the 1 non-bonded parameter combinations +78: +78: Excluding 1 bonded neighbours molecule type 'Argon' 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -284223,11 +284346,6 @@ 78: determining the Verlet buffer size 78: 78: -78: There were 3 NOTEs -78: Generated 1 of the 1 non-bonded parameter combinations -78: -78: Excluding 1 bonded neighbours molecule type 'Argon' -78: 78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 78: 78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -284237,7 +284355,9 @@ 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: +78: There were 3 NOTEs +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -284254,23 +284374,23 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.6%. -78: The balanceable part of the MD step is 58%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.9%. +78: Average load imbalance: 0.9%. +78: The balanceable part of the MD step is 57%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: -78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: 78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 198.9 +78: Time: 0.022 0.011 198.3 78: (ns/day) (hour/ns) -78: Performance: 113.094 0.212 +78: Performance: 131.345 0.183 +78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -78: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +78: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +78: Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 78: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -284288,8 +284408,6 @@ 78: Generated 1 of the 1 non-bonded parameter combinations 78: 78: Excluding 1 bonded neighbours molecule type 'Argon' -78: -78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: 78: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -284297,12 +284415,16 @@ 78: determining the Verlet buffer size 78: 78: +78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +78: 78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 78: 78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: +78: This run will generate roughly 0 Mb of data +78: 78: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: COM removal frequency is set to (1). 78: Other settings require a global communication frequency of 4. @@ -284312,9 +284434,7 @@ 78: 78: 78: There were 5 NOTEs -78: -78: This run will generate roughly 0 Mb of data -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -284331,18 +284451,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.0%. +78: Average load imbalance: 1.8%. 78: The balanceable part of the MD step is 54%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.1%. +78: Part of the total run time spent waiting due to load imbalance: 1.0%. 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.021 0.016 125.7 +78: Time: 0.022 0.011 197.0 78: (ns/day) (hour/ns) -78: Performance: 89.942 0.267 +78: Performance: 133.446 0.180 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -284363,13 +284483,13 @@ 78: Excluding 1 bonded neighbours molecule type 'Argon' 78: Number of degrees of freedom in T-Coupling group System is 33.00 78: -78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -78: -78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: NVE simulation: will use the initial temperature of 68.810 K for 78: determining the Verlet buffer size 78: +78: +78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +78: 78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 78: 78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -284387,7 +284507,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -284404,20 +284524,20 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.2%. -78: The balanceable part of the MD step is 43%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.0%. +78: Average load imbalance: 1.8%. +78: The balanceable part of the MD step is 49%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.9%. 78: -78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.021 0.011 197.3 +78: Time: 0.026 0.013 197.2 78: (ns/day) (hour/ns) -78: Performance: 137.648 0.174 +78: Performance: 109.559 0.219 +78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -284460,7 +284580,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -284477,20 +284597,20 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.2%. -78: The balanceable part of the MD step is 9%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.2%. +78: Average load imbalance: 0.9%. +78: The balanceable part of the MD step is 51%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: -78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: 78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.025 0.013 196.9 +78: Time: 0.026 0.013 198.3 78: (ns/day) (hour/ns) -78: Performance: 114.649 0.209 +78: Performance: 110.936 0.216 +78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -284514,16 +284634,6 @@ 78: determining the Verlet buffer size 78: 78: -78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -78: -78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -78: -78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -78: -78: Note that mdrun will redetermine rlist based on the actual pair-list setup -78: -78: This run will generate roughly 0 Mb of data -78: 78: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: COM removal frequency is set to (1). 78: Other settings require a global communication frequency of 100. @@ -284533,7 +284643,17 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: +78: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +78: +78: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +78: +78: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +78: +78: Note that mdrun will redetermine rlist based on the actual pair-list setup +78: +78: This run will generate roughly 0 Mb of data +78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -284550,29 +284670,29 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.9%. -78: The balanceable part of the MD step is 53%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.0%. +78: Average load imbalance: 0.8%. +78: The balanceable part of the MD step is 52%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.4%. 78: 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 198.9 +78: Time: 0.029 0.014 198.5 78: (ns/day) (hour/ns) -78: Performance: 125.292 0.192 +78: Performance: 101.477 0.237 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (159 ms) -78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (159 ms total) +78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (128 ms) +78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (128 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (237 ms total) +78: [==========] 1 test from 1 test suite ran. (256 ms total) 78: [ PASSED ] 1 test. -78/89 Test #78: MdrunCoordinationBasicTests2Ranks ............ Passed 0.80 sec +78/89 Test #78: MdrunCoordinationBasicTests2Ranks ............ Passed 0.84 sec test 79 Start 79: MdrunCoordinationCouplingTests1Rank @@ -284598,6 +284718,11 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: +79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -284608,13 +284733,8 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: -79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -284629,9 +284749,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.7 +79: Time: 0.022 0.022 99.7 79: (ns/day) (hour/ns) -79: Performance: 96.196 0.249 +79: Performance: 67.732 0.354 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -284653,8 +284773,6 @@ 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -284662,8 +284780,10 @@ 79: determining the Verlet buffer size 79: 79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -284678,9 +284798,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.2 +79: Time: 0.014 0.014 99.3 79: (ns/day) (hour/ns) -79: Performance: 264.801 0.091 +79: Performance: 102.951 0.233 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -284693,15 +284813,15 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (4) 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: NVE simulation: will use the initial temperature of 68.810 K for 79: determining the Verlet buffer size 79: -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -284722,7 +284842,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -284737,9 +284857,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 0.012 0.012 99.5 79: (ns/day) (hour/ns) -79: Performance: 104.942 0.229 +79: Performance: 121.770 0.197 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -284759,6 +284879,12 @@ 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -284766,12 +284892,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: 79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (5). @@ -284782,7 +284902,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -284797,9 +284917,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.7 +79: Time: 0.021 0.021 99.7 79: (ns/day) (hour/ns) -79: Performance: 112.524 0.213 +79: Performance: 71.190 0.337 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -284816,6 +284936,12 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -284826,12 +284952,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: 79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (5). @@ -284842,7 +284962,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -284857,9 +284977,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.024 0.024 99.7 79: (ns/day) (hour/ns) -79: Performance: 188.363 0.127 +79: Performance: 61.720 0.389 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -284902,7 +285022,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -284917,12 +285037,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.6 +79: Time: 0.026 0.026 99.7 79: (ns/day) (hour/ns) -79: Performance: 142.944 0.168 +79: Performance: 56.412 0.425 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (126 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (160 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -284940,6 +285060,9 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -284947,23 +285070,20 @@ 79: determining the Verlet buffer size 79: 79: -79: There were 3 NOTEs -79: -79: There was 1 WARNING -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: +79: +79: There were 3 NOTEs +79: +79: There was 1 WARNING 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -284974,14 +285094,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.6 +79: Time: 0.025 0.025 99.7 79: (ns/day) (hour/ns) -79: Performance: 109.176 0.220 +79: Performance: 57.991 0.414 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -284998,8 +285117,15 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -285010,17 +285136,11 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: 79: 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285035,9 +285155,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.015 0.015 99.3 79: (ns/day) (hour/ns) -79: Performance: 135.036 0.178 +79: Performance: 96.840 0.248 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -285058,6 +285178,7 @@ 79: 79: Generated 1 of the 1 non-bonded parameter combinations 79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -285065,10 +285186,20 @@ 79: determining the Verlet buffer size 79: 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285079,24 +285210,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.4 +79: Time: 0.010 0.010 99.1 79: (ns/day) (hour/ns) -79: Performance: 197.639 0.121 +79: Performance: 142.854 0.168 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -285117,6 +285237,8 @@ 79: We recommend using the C-rescale barostat instead. 79: 79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -285124,10 +285246,20 @@ 79: determining the Verlet buffer size 79: 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285139,24 +285271,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.6 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 112.276 0.214 +79: Performance: 83.228 0.288 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -285177,6 +285297,18 @@ 79: We recommend using the C-rescale barostat instead. 79: 79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -285187,7 +285319,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285199,25 +285331,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: Generated 1 of the 1 non-bonded parameter combinations -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.3 +79: Time: 0.015 0.016 99.5 79: (ns/day) (hour/ns) -79: Performance: 190.937 0.126 +79: Performance: 94.344 0.254 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -285237,18 +285356,9 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -285259,7 +285369,17 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285274,14 +285394,13 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.2 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 181.970 0.132 +79: Performance: 76.967 0.312 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (129 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (143 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285292,6 +285411,7 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: @@ -285300,10 +285420,6 @@ 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -285311,8 +285427,12 @@ 79: determining the Verlet buffer size 79: 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285327,9 +285447,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.5 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 149.489 0.161 +79: Performance: 102.521 0.234 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285340,7 +285460,6 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: -79: Generated 1 of the 1 non-bonded parameter combinations 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -285349,7 +285468,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285360,6 +285479,7 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: @@ -285376,9 +285496,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.011 0.011 99.3 79: (ns/day) (hour/ns) -79: Performance: 197.943 0.121 +79: Performance: 138.824 0.173 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -285412,7 +285532,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285427,9 +285547,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.010 0.010 98.9 79: (ns/day) (hour/ns) -79: Performance: 157.980 0.152 +79: Performance: 149.714 0.160 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -285448,6 +285568,12 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: @@ -285456,15 +285582,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285479,11 +285599,24 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.2 +79: Time: 0.013 0.013 99.2 79: (ns/day) (hour/ns) -79: Performance: 213.524 0.112 +79: Performance: 113.086 0.212 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285495,7 +285628,6 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Generated 1 of the 1 non-bonded parameter combinations 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -285504,7 +285636,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285516,24 +285648,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.2 +79: Time: 0.014 0.014 99.3 79: (ns/day) (hour/ns) -79: Performance: 226.160 0.106 +79: Performance: 101.462 0.237 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -285550,12 +285670,6 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli -79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -285563,12 +285677,18 @@ 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: -79: This run will generate roughly 0 Mb of data +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285583,12 +285703,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.4 +79: Time: 0.020 0.020 99.5 79: (ns/day) (hour/ns) -79: Performance: 171.085 0.140 +79: Performance: 73.850 0.325 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (134 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (124 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -285621,7 +285741,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285636,9 +285756,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 206.717 0.116 +79: Performance: 71.925 0.334 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285670,7 +285790,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285685,9 +285805,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 98.9 +79: Time: 0.039 0.039 99.7 79: (ns/day) (hour/ns) -79: Performance: 125.042 0.192 +79: Performance: 37.976 0.632 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -285721,7 +285841,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285736,9 +285856,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.013 0.013 99.4 79: (ns/day) (hour/ns) -79: Performance: 211.850 0.113 +79: Performance: 116.367 0.206 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -285755,6 +285875,8 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -285762,18 +285884,16 @@ 79: determining the Verlet buffer size 79: 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285788,11 +285908,10 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.0 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 212.662 0.113 +79: Performance: 75.540 0.318 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -79: Generated 1 of the 1 non-bonded parameter combinations 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -285805,6 +285924,7 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -285822,10 +285942,10 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285840,9 +285960,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.6 +79: Time: 0.021 0.021 99.6 79: (ns/day) (hour/ns) -79: Performance: 124.855 0.192 +79: Performance: 69.674 0.344 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -285877,7 +285997,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -285892,12 +286012,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.025 0.025 99.6 79: (ns/day) (hour/ns) -79: Performance: 184.294 0.130 +79: Performance: 59.698 0.402 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (130 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (190 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -285925,7 +286045,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -285941,9 +286061,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.6 +79: Time: 0.055 0.055 99.9 79: (ns/day) (hour/ns) -79: Performance: 101.975 0.235 +79: Performance: 26.599 0.902 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285959,8 +286079,18 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -285973,23 +286103,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.061 0.061 99.9 79: (ns/day) (hour/ns) -79: Performance: 159.411 0.151 -79: Generated 1 of the 1 non-bonded parameter combinations +79: Performance: 24.076 0.997 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -286002,10 +286121,21 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (4) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 2. @@ -286015,7 +286145,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286028,22 +286158,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.015 0.015 99.6 79: (ns/day) (hour/ns) -79: Performance: 159.407 0.151 +79: Performance: 94.869 0.253 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -286081,7 +286201,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286093,14 +286213,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.6 +79: Time: 0.020 0.021 99.7 79: (ns/day) (hour/ns) -79: Performance: 140.589 0.171 +79: Performance: 71.425 0.336 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -286114,6 +286233,7 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -286137,7 +286257,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286153,9 +286273,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.5 +79: Time: 0.021 0.021 99.7 79: (ns/day) (hour/ns) -79: Performance: 130.168 0.184 +79: Performance: 70.970 0.338 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -286170,8 +286290,20 @@ 79: setting nstcomm equal to nstcalcenergy for less overhead 79: 79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 2. @@ -286181,7 +286313,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286194,31 +286326,18 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 138.605 0.173 +79: Performance: 77.715 0.309 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (116 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (242 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations -79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of 79: your simulation. @@ -286233,11 +286352,12 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: @@ -286245,10 +286365,12 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286261,15 +286383,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: This run will generate roughly 0 Mb of data -79: Generated 1 of the 1 non-bonded parameter combinations -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.7 +79: Time: 0.021 0.022 99.6 79: (ns/day) (hour/ns) -79: Performance: 93.297 0.257 +79: Performance: 68.135 0.352 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -286286,12 +286405,25 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286304,25 +286436,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: -79: Generated 1 of the 1 non-bonded parameter combinations 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.1 +79: Time: 0.014 0.015 99.4 79: (ns/day) (hour/ns) -79: Performance: 299.684 0.080 +79: Performance: 100.742 0.238 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -286341,8 +286460,10 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -286352,13 +286473,12 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286374,9 +286494,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.017 0.017 99.6 79: (ns/day) (hour/ns) -79: Performance: 156.587 0.153 +79: Performance: 88.254 0.272 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -286409,12 +286529,12 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: -79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286430,9 +286550,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.027 0.027 99.7 79: (ns/day) (hour/ns) -79: Performance: 132.187 0.182 +79: Performance: 53.778 0.446 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -286465,12 +286585,12 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286486,9 +286606,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.6 +79: Time: 0.021 0.021 99.6 79: (ns/day) (hour/ns) -79: Performance: 125.716 0.191 +79: Performance: 68.364 0.351 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -286513,10 +286633,20 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286529,25 +286659,15 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.022 0.022 99.6 79: (ns/day) (hour/ns) -79: Performance: 137.778 0.174 +79: Performance: 67.752 0.354 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (123 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (166 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -286572,10 +286692,10 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286591,9 +286711,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.7 +79: Time: 0.022 0.022 99.7 79: (ns/day) (hour/ns) -79: Performance: 72.091 0.333 +79: Performance: 66.591 0.360 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -286611,8 +286731,16 @@ 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: +79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286625,25 +286753,28 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.5 +79: Time: 0.013 0.013 99.4 79: (ns/day) (hour/ns) -79: Performance: 144.344 0.166 +79: Performance: 114.772 0.209 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +79: that with the Verlet scheme, nstlist has no effect on the accuracy of +79: your simulation. +79: +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +79: Setting nstcalcenergy (100) equal to nstenergy (4) +79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -286655,19 +286786,8 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -79: that with the Verlet scheme, nstlist has no effect on the accuracy of -79: your simulation. -79: -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -79: Setting nstcalcenergy (100) equal to nstenergy (4) -79: -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286679,14 +286799,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.011 0.012 99.4 79: (ns/day) (hour/ns) -79: Performance: 181.461 0.132 +79: Performance: 127.340 0.188 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -286700,11 +286819,23 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286716,24 +286847,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.5 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 137.424 0.175 +79: Performance: 76.381 0.314 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -286747,23 +286867,10 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -79: -79: Using 1 MPI process -79: -79: Non-default thread affinity set, disabling internal thread affinity -79: -79: Using 1 OpenMP thread -79: -79: starting mdrun 'Argon' 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -286774,15 +286881,27 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: +79: There were 2 NOTEs +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +79: +79: Using 1 MPI process +79: +79: Non-default thread affinity set, disabling internal thread affinity +79: +79: Using 1 OpenMP thread +79: +79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: 79: Writing final coordinates. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.0 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 217.766 0.110 +79: Performance: 73.690 0.326 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -286796,8 +286915,10 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -286808,10 +286929,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286827,12 +286947,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.4 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 159.493 0.150 +79: Performance: 72.257 0.332 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (136 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (150 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -286851,6 +286971,8 @@ 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: +79: There were 2 NOTEs +79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -286858,9 +286980,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286876,10 +286996,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 209.025 0.115 -79: Generated 1 of the 1 non-bonded parameter combinations +79: Performance: 74.784 0.321 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -286890,11 +287009,14 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: There were 2 NOTEs 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: @@ -286903,9 +287025,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286921,9 +287041,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.016 0.016 99.6 79: (ns/day) (hour/ns) -79: Performance: 162.112 0.148 +79: Performance: 92.488 0.259 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -286947,12 +287067,12 @@ 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: +79: There were 2 NOTEs +79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -286968,12 +287088,15 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 190.707 0.126 +79: Performance: 112.904 0.213 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -286984,10 +287107,6 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -286997,10 +287116,11 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: There were 2 NOTEs -79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: There were 2 NOTEs +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287016,9 +287136,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.0 +79: Time: 0.045 0.045 99.7 79: (ns/day) (hour/ns) -79: Performance: 235.146 0.102 +79: Performance: 32.870 0.730 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -287035,6 +287155,7 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -287045,10 +287166,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287064,9 +287184,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.6 +79: Time: 0.023 0.023 99.6 79: (ns/day) (hour/ns) -79: Performance: 110.133 0.218 +79: Performance: 64.348 0.373 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -287081,10 +287201,22 @@ 79: setting nstcomm equal to nstcalcenergy for less overhead 79: 79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287097,29 +287229,16 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 132.571 0.181 +79: Performance: 83.441 0.288 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (122 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (180 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287135,6 +287254,7 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -287150,7 +287270,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287166,9 +287286,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.017 0.017 99.6 79: (ns/day) (hour/ns) -79: Performance: 190.353 0.126 +79: Performance: 84.371 0.284 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287184,10 +287304,23 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287199,27 +287332,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 169.312 0.142 +79: Performance: 104.178 0.230 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -287237,11 +287356,12 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: @@ -287260,7 +287380,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287276,13 +287396,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.012 0.012 99.3 79: (ns/day) (hour/ns) -79: Performance: 135.178 0.178 +79: Performance: 123.888 0.194 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -79: +79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -287298,10 +287417,19 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 2. @@ -287311,7 +287439,9 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287324,37 +287454,14 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.022 0.022 99.7 79: (ns/day) (hour/ns) -79: Performance: 177.146 0.135 +79: Performance: 66.758 0.360 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287371,8 +287478,21 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 2. @@ -287382,7 +287502,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287394,14 +287514,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.7 +79: Time: 0.024 0.024 99.7 79: (ns/day) (hour/ns) -79: Performance: 99.721 0.241 +79: Performance: 60.932 0.394 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -287420,6 +287539,7 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -287430,6 +287550,10 @@ 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 2. @@ -287439,7 +287563,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287452,21 +287576,16 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.017 0.017 99.6 79: (ns/day) (hour/ns) -79: Performance: 209.530 0.115 +79: Performance: 85.651 0.280 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (123 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (155 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287488,12 +287607,25 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287506,6 +287638,14 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: +79: Writing final coordinates. +79: +79: Core t (s) Wall t (s) (%) +79: Time: 0.015 0.015 99.4 +79: (ns/day) (hour/ns) +79: Performance: 100.078 0.240 +79: Generated 1 of the 1 non-bonded parameter combinations +79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K @@ -287517,14 +287657,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Writing final coordinates. -79: -79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.5 -79: (ns/day) (hour/ns) -79: Performance: 130.982 0.183 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287546,24 +287678,12 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287575,14 +287695,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.5 +79: Time: 0.016 0.017 99.5 79: (ns/day) (hour/ns) -79: Performance: 126.699 0.189 +79: Performance: 88.935 0.270 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -287606,8 +287725,10 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -287618,12 +287739,11 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287639,26 +287759,13 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.2 +79: Time: 0.012 0.012 99.4 79: (ns/day) (hour/ns) -79: Performance: 239.460 0.100 +79: Performance: 119.320 0.201 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of 79: your simulation. @@ -287679,12 +287786,25 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287696,14 +287816,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.4 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 170.715 0.141 +79: Performance: 74.534 0.322 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -287728,8 +287847,14 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: There were 3 NOTEs +79: +79: There was 1 WARNING 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -287740,12 +287865,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: There were 3 NOTEs -79: -79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287757,14 +287877,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.012 99.6 +79: Time: 0.023 0.023 99.6 79: (ns/day) (hour/ns) -79: Performance: 127.419 0.188 +79: Performance: 64.222 0.374 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -287789,13 +287908,25 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287807,29 +287938,17 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.019 0.019 99.5 79: (ns/day) (hour/ns) -79: Performance: 197.076 0.122 -79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri[ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (126 ms) -79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 -79: Generated 1 of the 1 non-bonded parameter combinations -79: odicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +79: Performance: 77.601 0.309 +79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (150 ms) +79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287845,10 +287964,23 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287861,25 +287993,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: Generated 1 of the 1 non-bonded parameter combinations -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.8 +79: Time: 0.024 0.024 99.5 79: (ns/day) (hour/ns) -79: Performance: 70.868 0.339 +79: Performance: 60.895 0.394 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287895,6 +288014,7 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -287903,14 +288023,14 @@ 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: +79: +79: There were 3 NOTEs 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287922,14 +288042,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.6 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 119.230 0.201 +79: Performance: 106.528 0.225 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -287947,6 +288066,7 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -287962,7 +288082,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -287978,9 +288098,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.010 0.010 99.2 79: (ns/day) (hour/ns) -79: Performance: 131.803 0.182 +79: Performance: 141.207 0.170 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -288004,9 +288124,18 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288018,23 +288147,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.7 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 84.926 0.283 +79: Performance: 74.428 0.322 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -288053,8 +288172,10 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -288065,10 +288186,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288082,12 +288202,11 @@ 79: 16 steps, 0.0 ps. 79: 79: Writing final coordinates. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.014 0.014 99.4 79: (ns/day) (hour/ns) -79: Performance: 205.813 0.117 +79: Performance: 108.037 0.222 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -288106,15 +288225,23 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288126,22 +288253,17 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 156.738 0.153 +79: Performance: 110.910 0.216 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (139 ms) +79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288157,8 +288279,6 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (147 ms) -79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' @@ -288175,7 +288295,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288191,9 +288311,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.3 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 90.564 0.265 +79: Performance: 77.118 0.311 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288222,8 +288342,10 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288236,19 +288358,16 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 98.3 +79: Time: 0.011 0.011 99.4 79: (ns/day) (hour/ns) -79: Performance: 217.666 0.110 +79: Performance: 138.799 0.173 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations -79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of 79: your simulation. @@ -288262,6 +288381,7 @@ 79: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 79: 1 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -288277,7 +288397,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288293,9 +288413,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 161.853 0.148 +79: Performance: 146.576 0.164 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -288330,7 +288450,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288346,9 +288466,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.012 0.012 99.5 79: (ns/day) (hour/ns) -79: Performance: 199.262 0.120 +79: Performance: 118.325 0.203 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -288372,6 +288492,10 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: There were 3 NOTEs +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -288381,10 +288505,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: 79: Using 1 MPI process @@ -288399,9 +288519,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.4 +79: Time: 0.013 0.014 99.4 79: (ns/day) (hour/ns) -79: Performance: 139.915 0.172 +79: Performance: 108.764 0.221 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -288421,9 +288541,11 @@ 79: 1 79: 79: Generated 1 of the 1 non-bonded parameter combinations +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: There were 3 NOTEs 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -288434,9 +288556,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288452,12 +288572,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.0 +79: Time: 0.014 0.014 99.1 79: (ns/day) (hour/ns) -79: Performance: 120.846 0.199 +79: Performance: 107.369 0.224 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (140 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (119 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -288465,11 +288585,11 @@ 79: that with the Verlet scheme, nstlist has no effect on the accuracy of 79: your simulation. 79: -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -288485,7 +288605,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288497,14 +288617,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 108.284 0.222 +79: Performance: 112.062 0.214 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288515,10 +288634,11 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -288527,9 +288647,10 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288541,14 +288662,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.4 +79: Time: 0.010 0.010 99.4 79: (ns/day) (hour/ns) -79: Performance: 218.151 0.110 +79: Performance: 146.562 0.164 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -288585,7 +288705,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288601,9 +288721,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.2 +79: Time: 0.013 0.013 99.5 79: (ns/day) (hour/ns) -79: Performance: 236.310 0.102 +79: Performance: 115.257 0.208 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -288641,7 +288761,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288657,9 +288777,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.6 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 156.408 0.153 +79: Performance: 78.060 0.307 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -288697,7 +288817,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288713,12 +288833,11 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.1 +79: Time: 0.031 0.031 99.7 79: (ns/day) (hour/ns) -79: Performance: 127.946 0.188 +79: Performance: 47.287 0.508 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriGenerated 1 of the 1 non-bonded parameter combinations -79: odicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288730,6 +288849,7 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -288753,7 +288873,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288767,14 +288887,14 @@ 79: 16 steps, 0.0 ps. 79: 79: Writing final coordinates. -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (130 ms) 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.019 0.019 99.7 79: (ns/day) (hour/ns) -79: Performance: 191.710 0.125 +79: Performance: 75.775 0.317 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (147 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -288810,7 +288930,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288826,9 +288946,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.4 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 189.022 0.127 +79: Performance: 102.059 0.235 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -288858,11 +288978,12 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288874,14 +288995,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.7 +79: Time: 0.033 0.033 99.8 79: (ns/day) (hour/ns) -79: Performance: 95.730 0.251 +79: Performance: 44.233 0.543 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -288918,7 +289038,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288934,9 +289054,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.013 0.013 99.6 79: (ns/day) (hour/ns) -79: Performance: 132.321 0.181 +79: Performance: 115.718 0.207 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -288958,12 +289078,23 @@ 79: 79: Generated 1 of the 1 non-bonded parameter combinations 79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -288975,39 +289106,15 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.015 0.016 99.5 79: (ns/day) (hour/ns) -79: Performance: 136.004 0.176 +79: Performance: 94.488 0.254 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289025,12 +289132,25 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289044,12 +289164,11 @@ 79: 16 steps, 0.0 ps. 79: 79: Writing final coordinates. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.014 0.014 99.4 79: (ns/day) (hour/ns) -79: Performance: 136.405 0.176 +79: Performance: 101.620 0.236 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: @@ -289069,13 +289188,25 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289087,29 +289218,17 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.3 +79: Time: 0.018 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 223.607 0.107 +79: Performance: 79.071 0.304 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (136 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (163 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289120,8 +289239,10 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -289132,10 +289253,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289151,9 +289271,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 0.019 0.019 99.4 79: (ns/day) (hour/ns) -79: Performance: 108.126 0.222 +79: Performance: 75.922 0.316 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289165,10 +289285,22 @@ 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: 79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289181,30 +289313,28 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.2 +79: Time: 0.011 0.011 99.3 79: (ns/day) (hour/ns) -79: Performance: 285.107 0.084 +79: Performance: 129.364 0.186 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +79: that with the Verlet scheme, nstlist has no effect on the accuracy of +79: your simulation. +79: +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +79: Setting nstcalcenergy (100) equal to nstenergy (4) +79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -289215,19 +289345,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -79: that with the Verlet scheme, nstlist has no effect on the accuracy of -79: your simulation. -79: -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -79: Setting nstcalcenergy (100) equal to nstenergy (4) -79: -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289243,13 +289363,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.7 +79: Time: 0.011 0.011 99.3 79: (ns/day) (hour/ns) -79: Performance: 95.331 0.252 +79: Performance: 130.297 0.184 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -79: +79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -289260,11 +289379,10 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: There were 2 NOTEs +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -289275,7 +289393,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: There were 2 NOTEs +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289291,9 +289411,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 135.932 0.177 +79: Performance: 101.959 0.235 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: @@ -289323,7 +289443,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289339,9 +289459,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.7 +79: Time: 0.014 0.015 99.0 79: (ns/day) (hour/ns) -79: Performance: 98.103 0.245 +79: Performance: 100.596 0.239 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: @@ -289366,12 +289486,12 @@ 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: -79: There were 2 NOTEs -79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: There were 2 NOTEs +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289387,12 +289507,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.014 0.015 99.3 79: (ns/day) (hour/ns) -79: Performance: 157.899 0.152 +79: Performance: 101.244 0.237 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (119 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (129 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -289407,20 +289527,20 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: -79: There were 2 NOTEs -79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: There were 2 NOTEs 79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289436,9 +289556,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.4 +79: Time: 0.016 0.016 99.5 79: (ns/day) (hour/ns) -79: Performance: 208.191 0.115 +79: Performance: 91.062 0.264 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289465,7 +289585,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289481,9 +289601,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 98.9 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 160.872 0.149 +79: Performance: 77.410 0.310 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -289512,7 +289632,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289528,9 +289648,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.005 0.005 99.3 +79: Time: 0.011 0.011 99.1 79: (ns/day) (hour/ns) -79: Performance: 282.466 0.085 +79: Performance: 132.820 0.181 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -289549,6 +289669,8 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: There were 2 NOTEs +79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -289557,10 +289679,8 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: There were 2 NOTEs -79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289576,9 +289696,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.5 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 123.224 0.195 +79: Performance: 101.424 0.237 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: @@ -289594,10 +289714,21 @@ 79: 79: Generated 1 of the 1 non-bonded parameter combinations 79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289609,24 +289740,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.8 +79: Time: 0.014 0.014 99.2 79: (ns/day) (hour/ns) -79: Performance: 79.000 0.304 +79: Performance: 102.642 0.234 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: @@ -289656,7 +289776,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -289672,14 +289792,13 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.024 0.024 99.7 79: (ns/day) (hour/ns) -79: Performance: 132.546 0.181 +79: Performance: 60.919 0.394 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (130 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (143 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289690,6 +289809,9 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -289697,8 +289819,18 @@ 79: determining the Verlet buffer size 79: 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -289710,24 +289842,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 178.181 0.135 +79: Performance: 67.026 0.358 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289738,6 +289858,9 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -289745,8 +289868,18 @@ 79: determining the Verlet buffer size 79: 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -289757,29 +289890,15 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.006 0.006 99.6 +79: Time: 0.015 0.015 99.6 79: (ns/day) (hour/ns) -79: Performance: 248.903 0.096 +79: Performance: 95.194 0.252 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriGenerated 1 of the 1 non-bonded parameter combinations -79: odicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289790,10 +289909,17 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (4) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: @@ -289802,12 +289928,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: 79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: COM removal frequency is set to (5). @@ -289818,7 +289938,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -289829,14 +289949,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.011 0.011 99.5 79: (ns/day) (hour/ns) -79: Performance: 186.809 0.128 +79: Performance: 137.326 0.175 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -289850,7 +289969,11 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -289858,6 +289981,14 @@ 79: determining the Verlet buffer size 79: 79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 100. @@ -289867,7 +289998,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -289878,29 +290009,15 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.021 0.021 99.7 79: (ns/day) (hour/ns) -79: Performance: 115.975 0.207 +79: Performance: 70.480 0.341 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289912,6 +290029,15 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -289922,12 +290048,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: 79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: COM removal frequency is set to (5). @@ -289938,7 +290058,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -289953,9 +290073,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.8 +79: Time: 0.019 0.019 99.7 79: (ns/day) (hour/ns) -79: Performance: 159.725 0.150 +79: Performance: 76.610 0.313 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: @@ -289983,6 +290103,12 @@ 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 100. @@ -289992,13 +290118,7 @@ 79: 79: 79: There were 4 NOTEs -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290013,12 +290133,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.021 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 112.158 0.214 +79: Performance: 68.189 0.352 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (113 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (148 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -290059,7 +290179,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290074,9 +290194,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.9 +79: Time: 0.022 0.022 99.7 79: (ns/day) (hour/ns) -79: Performance: 94.107 0.255 +79: Performance: 67.320 0.357 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290116,7 +290236,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290131,9 +290251,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.8 +79: Time: 0.015 0.015 99.6 79: (ns/day) (hour/ns) -79: Performance: 123.461 0.194 +79: Performance: 95.449 0.251 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -290175,7 +290295,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290190,9 +290310,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.015 0.015 99.6 79: (ns/day) (hour/ns) -79: Performance: 212.412 0.113 +79: Performance: 98.116 0.245 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -290235,7 +290355,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290250,14 +290370,11 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.023 0.023 99.7 79: (ns/day) (hour/ns) -79: Performance: 116.826 0.205 +79: Performance: 64.471 0.372 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290275,12 +290392,9 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size +79: Generated 1 of the 1 non-bonded parameter combinations 79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -290289,13 +290403,19 @@ 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size 79: -79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290310,9 +290430,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.0 +79: Time: 0.019 0.019 99.7 79: (ns/day) (hour/ns) -79: Performance: 162.262 0.148 +79: Performance: 77.408 0.310 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: @@ -290335,12 +290455,6 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -290351,11 +290465,17 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: 79: 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290370,16 +290490,15 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.9 +79: Time: 0.018 0.018 99.7 79: (ns/day) (hour/ns) -79: Performance: 78.584 0.305 +79: Performance: 81.030 0.296 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (156 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (149 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations -79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of 79: your simulation. @@ -290388,8 +290507,11 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -290397,7 +290519,7 @@ 79: determining the Verlet buffer size 79: 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: There were 3 NOTEs 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: @@ -290406,9 +290528,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290423,9 +290543,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.0 +79: Time: 0.023 0.023 99.7 79: (ns/day) (hour/ns) -79: Performance: 99.746 0.241 +79: Performance: 64.764 0.371 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290441,6 +290561,13 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +79: NVE simulation: will use the initial temperature of 68.810 K for +79: determining the Verlet buffer size +79: +79: +79: There were 3 NOTEs +79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -290450,14 +290577,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -79: NVE simulation: will use the initial temperature of 68.810 K for -79: determining the Verlet buffer size -79: -79: -79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290472,14 +290592,13 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.018 0.018 99.7 79: (ns/day) (hour/ns) -79: Performance: 196.579 0.122 +79: Performance: 80.518 0.298 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations -79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of 79: your simulation. @@ -290488,8 +290607,11 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (4) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -290497,8 +290619,6 @@ 79: determining the Verlet buffer size 79: 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -290508,7 +290628,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290523,9 +290643,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.9 +79: Time: 0.980 0.980 100.0 79: (ns/day) (hour/ns) -79: Performance: 87.399 0.275 +79: Performance: 1.499 16.016 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -290549,6 +290669,8 @@ 79: determining the Verlet buffer size 79: 79: +79: There were 3 NOTEs +79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -290558,9 +290680,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290575,11 +290695,24 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 1.461 1.462 100.0 79: (ns/day) (hour/ns) -79: Performance: 103.911 0.231 +79: Performance: 1.005 23.881 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290591,9 +290724,6 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -290601,18 +290731,8 @@ 79: determining the Verlet buffer size 79: 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -290627,9 +290747,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.9 +79: Time: 1.702 1.702 100.0 79: (ns/day) (hour/ns) -79: Performance: 98.294 0.244 +79: Performance: 0.863 27.813 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: @@ -290643,6 +290763,9 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -290651,20 +290774,6 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -79: Can not increase nstlist because an NVE ensemble is used -79: Using 1 MPI process -79: -79: Non-default thread affinity set, disabling internal thread affinity -79: -79: Using 1 OpenMP thread -79: -79: starting mdrun 'Argon' -79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -290675,20 +290784,30 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +79: Can not increase nstlist because an NVE ensemble is used +79: Using 1 MPI process +79: +79: Non-default thread affinity set, disabling internal thread affinity +79: +79: Using 1 OpenMP thread +79: +79: starting mdrun 'Argon' +79: 16 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.034 0.034 99.8 79: (ns/day) (hour/ns) -79: Performance: 194.906 0.123 +79: Performance: 42.666 0.563 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (169 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (4690 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations -79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of 79: your simulation. @@ -290697,14 +290816,23 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: 79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -290717,21 +290845,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: Generated 1 of the 1 non-bonded parameter combinations -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.026 0.026 99.7 79: (ns/day) (hour/ns) -79: Performance: 116.113 0.207 +79: Performance: 55.584 0.432 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290742,10 +290861,23 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -290758,25 +290890,12 @@ 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: Generated 1 of the 1 non-bonded parameter combinations -79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.7 +79: Time: 0.015 0.015 99.5 79: (ns/day) (hour/ns) -79: Performance: 152.095 0.158 +79: Performance: 96.309 0.249 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -290789,20 +290908,11 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (4) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 2. @@ -290812,7 +290922,17 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -290824,26 +290944,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.012 0.012 99.4 79: (ns/day) (hour/ns) -79: Performance: 113.151 0.212 +79: Performance: 124.898 0.192 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -290857,6 +290964,9 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -290868,7 +290978,17 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -290884,26 +291004,13 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.017 0.017 99.5 79: (ns/day) (hour/ns) -79: Performance: 114.849 0.209 +79: Performance: 88.294 0.272 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of 79: your simulation. @@ -290913,6 +291020,9 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -290924,7 +291034,17 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -290940,9 +291060,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.7 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 125.164 0.192 +79: Performance: 78.685 0.305 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: @@ -290951,24 +291071,14 @@ 79: that with the Verlet scheme, nstlist has no effect on the accuracy of 79: your simulation. 79: -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -290980,7 +291090,17 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -290996,12 +291116,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 0.020 0.020 99.5 79: (ns/day) (hour/ns) -79: Performance: 105.365 0.228 +79: Performance: 74.956 0.320 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (130 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (148 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -291019,10 +291139,10 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -291032,12 +291152,12 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: -79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291053,9 +291173,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.7 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 109.985 0.218 +79: Performance: 80.063 0.300 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291090,7 +291210,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291106,25 +291226,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.8 +79: Time: 0.025 0.025 99.7 79: (ns/day) (hour/ns) -79: Performance: 119.505 0.201 +79: Performance: 59.722 0.402 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: +79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -291140,12 +291247,25 @@ 79: and should not be used for new production simulations (in our opinion). 79: We recommend using the C-rescale barostat instead. 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291161,9 +291281,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.5 +79: Time: 0.020 0.020 99.6 79: (ns/day) (hour/ns) -79: Performance: 141.214 0.170 +79: Performance: 72.004 0.333 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -291201,7 +291321,7 @@ 79: There was 1 WARNING 79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291217,9 +291337,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.012 99.7 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 127.633 0.188 +79: Performance: 77.337 0.310 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: @@ -291242,9 +291362,9 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: @@ -291257,7 +291377,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291273,9 +291393,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.011 0.011 99.6 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 128.340 0.187 +79: Performance: 80.351 0.299 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: @@ -291298,7 +291418,6 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -291309,11 +291428,12 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291329,14 +291449,13 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 184.687 0.130 +79: Performance: 80.578 0.298 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (128 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (159 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291347,6 +291466,7 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -291362,7 +291482,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291378,9 +291498,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.034 0.034 99.8 79: (ns/day) (hour/ns) -79: Performance: 91.685 0.262 +79: Performance: 43.206 0.555 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291407,7 +291527,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291423,9 +291543,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.7 +79: Time: 0.024 0.024 99.7 79: (ns/day) (hour/ns) -79: Performance: 142.471 0.168 +79: Performance: 61.679 0.389 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -291441,7 +291561,6 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -291452,9 +291571,10 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291470,9 +291590,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.7 +79: Time: 0.015 0.015 99.5 79: (ns/day) (hour/ns) -79: Performance: 145.335 0.165 +79: Performance: 100.039 0.240 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -291489,7 +291609,6 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -291498,11 +291617,12 @@ 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291518,9 +291638,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.018 0.018 99.6 79: (ns/day) (hour/ns) -79: Performance: 193.796 0.124 +79: Performance: 81.378 0.295 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: @@ -291550,7 +291670,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291566,9 +291686,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.7 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 123.291 0.195 +79: Performance: 76.134 0.315 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: @@ -291585,7 +291705,6 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -291596,9 +291715,10 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291614,12 +291734,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.019 0.019 99.4 79: (ns/day) (hour/ns) -79: Performance: 113.637 0.211 +79: Performance: 78.442 0.306 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (146 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (166 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -291636,6 +291756,8 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: There were 2 NOTEs +79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291645,9 +291767,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291659,14 +291779,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 98.895 0.243 +79: Performance: 76.525 0.314 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291677,9 +291796,9 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -291688,11 +291807,12 @@ 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291708,9 +291828,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.8 +79: Time: 0.014 0.014 99.5 79: (ns/day) (hour/ns) -79: Performance: 125.259 0.192 +79: Performance: 105.852 0.227 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -291728,16 +291848,6 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 2. @@ -291747,7 +291857,17 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291763,14 +291883,13 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.010 99.6 +79: Time: 0.013 0.013 99.6 79: (ns/day) (hour/ns) -79: Performance: 154.173 0.156 +79: Performance: 110.278 0.218 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations -79: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of 79: your simulation. @@ -291780,9 +291899,9 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -291791,6 +291910,7 @@ 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: This run will generate roughly 0 Mb of data 79: @@ -291803,7 +291923,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291819,9 +291939,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.8 +79: Time: 0.018 0.018 99.5 79: (ns/day) (hour/ns) -79: Performance: 123.288 0.195 +79: Performance: 80.895 0.297 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: @@ -291840,16 +291960,6 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 2. @@ -291859,7 +291969,17 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291875,9 +291995,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.018 0.018 99.5 79: (ns/day) (hour/ns) -79: Performance: 91.700 0.262 +79: Performance: 83.247 0.288 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: @@ -291894,7 +292014,6 @@ 79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -291903,6 +292022,7 @@ 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: This run will generate roughly 0 Mb of data 79: @@ -291915,7 +292035,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291931,12 +292051,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.018 0.018 99.4 79: (ns/day) (hour/ns) -79: Performance: 95.707 0.251 +79: Performance: 79.516 0.302 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (148 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (138 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -291948,6 +292068,9 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: for current Trotter decomposition methods with vv, nsttcouple and @@ -291957,7 +292080,17 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -291969,26 +292102,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.8 +79: Time: 0.019 0.019 99.5 79: (ns/day) (hour/ns) -79: Performance: 78.453 0.306 +79: Performance: 75.820 0.317 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292003,6 +292123,13 @@ 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +79: for current Trotter decomposition methods with vv, nsttcouple and +79: nstpcouple must be equal. Both have been reset to +79: min(nsttcouple,nstpcouple) = 2 +79: +79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292011,17 +292138,10 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -79: for current Trotter decomposition methods with vv, nsttcouple and -79: nstpcouple must be equal. Both have been reset to -79: min(nsttcouple,nstpcouple) = 2 -79: -79: Number of degrees of freedom in T-Coupling group System is 33.00 -79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292037,9 +292157,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.5 +79: Time: 0.016 0.016 99.4 79: (ns/day) (hour/ns) -79: Performance: 180.377 0.133 +79: Performance: 93.819 0.256 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292063,16 +292183,6 @@ 79: 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 2. @@ -292082,7 +292192,17 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292098,9 +292218,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 0.041 0.041 99.6 79: (ns/day) (hour/ns) -79: Performance: 103.642 0.232 +79: Performance: 35.555 0.675 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292118,16 +292238,6 @@ 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: for current Trotter decomposition methods with vv, nsttcouple and 79: nstpcouple must be equal. Both have been reset to @@ -292143,8 +292253,18 @@ 79: Consider setting nstcomm to a multiple of 2. 79: 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292160,9 +292280,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.6 +79: Time: 0.046 0.046 99.8 79: (ns/day) (hour/ns) -79: Performance: 147.210 0.163 +79: Performance: 32.163 0.746 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: @@ -292187,16 +292307,6 @@ 79: 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: COM removal frequency is set to (5). 79: Other settings require a global communication frequency of 2. @@ -292206,7 +292316,17 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292222,9 +292342,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.5 +79: Time: 0.020 0.020 99.3 79: (ns/day) (hour/ns) -79: Performance: 166.750 0.144 +79: Performance: 72.715 0.330 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: @@ -292268,7 +292388,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292280,17 +292400,17 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (204 ms) +79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.7 +79: Time: 0.023 0.023 99.6 79: (ns/day) (hour/ns) -79: Performance: 95.891 0.250 +79: Performance: 62.740 0.383 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (146 ms) -79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292317,7 +292437,7 @@ 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292329,14 +292449,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.8 +79: Time: 0.022 0.022 99.6 79: (ns/day) (hour/ns) -79: Performance: 84.081 0.285 +79: Performance: 67.881 0.354 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292347,22 +292466,10 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292372,15 +292479,28 @@ 79: 79: Using 1 OpenMP thread 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.016 0.016 99.4 79: (ns/day) (hour/ns) -79: Performance: 201.465 0.119 +79: Performance: 91.708 0.262 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292398,6 +292518,8 @@ 79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: There were 2 NOTEs +79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292407,9 +292529,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292425,15 +292545,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.6 +79: Time: 0.015 0.015 99.5 79: (ns/day) (hour/ns) -79: Performance: 213.081 0.113 +79: Performance: 97.376 0.246 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: +79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 79: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292444,20 +292561,23 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Number of degrees of freedom in T-Coupling group System is 33.00 +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292473,9 +292593,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 0.018 0.019 99.5 79: (ns/day) (hour/ns) -79: Performance: 105.965 0.226 +79: Performance: 79.065 0.304 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: @@ -292491,10 +292611,21 @@ 79: 79: Generated 1 of the 1 non-bonded parameter combinations 79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292506,25 +292637,13 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: Writing final coordinates. 79: -79: Generated 1 of the 1 non-bonded parameter combinations 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.033 0.034 99.7 79: (ns/day) (hour/ns) -79: Performance: 162.326 0.148 +79: Performance: 43.794 0.548 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: @@ -292538,8 +292657,10 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations 79: 79: Excluding 1 bonded neighbours molecule type 'Argon' +79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 79: @@ -292550,10 +292671,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -292565,22 +292685,22 @@ 79: 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (127 ms) 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.009 0.009 99.7 +79: Time: 0.019 0.019 99.6 79: (ns/day) (hour/ns) -79: Performance: 170.862 0.140 +79: Performance: 78.847 0.304 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3351 ms total) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (164 ms) +79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (8481 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 25 tests from 1 test suite ran. (3409 ms total) +79: [==========] 25 tests from 1 test suite ran. (8591 ms total) 79: [ PASSED ] 25 tests. -79/89 Test #79: MdrunCoordinationCouplingTests1Rank .......... Passed 3.95 sec +79/89 Test #79: MdrunCoordinationCouplingTests1Rank .......... Passed 9.15 sec test 80 Start 80: MdrunCoordinationCouplingTests2Ranks @@ -292601,9 +292721,6 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -292611,6 +292728,11 @@ 80: determining the Verlet buffer size 80: 80: +80: There were 3 NOTEs +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292620,9 +292742,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: -80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -292639,18 +292759,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 5.4%. -80: The balanceable part of the MD step is 14%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 1.7%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: -80: NOTE: 43 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.020 199.1 +80: Time: 0.036 0.018 198.7 80: (ns/day) (hour/ns) -80: Performance: 71.912 0.334 +80: Performance: 80.640 0.298 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292682,7 +292802,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -292695,27 +292815,27 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 198.5 +80: Time: 0.020 0.010 197.8 80: (ns/day) (hour/ns) -80: Performance: 154.523 0.155 +80: Performance: 144.329 0.166 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292728,6 +292848,12 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +80: NVE simulation: will use the initial temperature of 68.810 K for +80: determining the Verlet buffer size +80: 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: @@ -292738,12 +292864,6 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -80: NVE simulation: will use the initial temperature of 68.810 K for -80: determining the Verlet buffer size -80: 80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: COM removal frequency is set to (5). @@ -292754,7 +292874,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -292771,23 +292891,23 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 3.8%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 -80: NOTE: 47 % of the run time was spent communicating energies, +80: +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 198.5 +80: Time: 0.022 0.011 197.9 80: (ns/day) (hour/ns) -80: Performance: 152.219 0.158 +80: Performance: 131.181 0.183 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292799,6 +292919,18 @@ 80: setting nstcomm equal to nstcalcenergy for less overhead 80: 80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -292815,7 +292947,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -292827,37 +292959,26 @@ 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. 80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.2%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.2%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: 80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 198.8 +80: Time: 0.028 0.014 198.5 80: (ns/day) (hour/ns) -80: Performance: 127.109 0.189 +80: Performance: 104.820 0.229 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -292874,13 +292995,13 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: NVE simulation: will use the initial temperature of 68.810 K for 80: determining the Verlet buffer size 80: +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292900,7 +293021,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -292911,43 +293032,31 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.0%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.7%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.010 198.6 +80: Time: 0.031 0.015 198.2 80: (ns/day) (hour/ns) -80: Performance: 140.190 0.171 +80: Performance: 94.839 0.253 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of 80: your simulation. @@ -292957,12 +293066,25 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: NVE simulation: will use the initial temperature of 68.810 K for 80: determining the Verlet buffer size 80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: COM removal frequency is set to (5). @@ -292973,7 +293095,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -292986,41 +293108,29 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.9%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.8%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.5%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.3%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 198.5 +80: Time: 0.031 0.016 198.3 80: (ns/day) (hour/ns) -80: Performance: 151.260 0.159 +80: Performance: 93.578 0.256 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (129 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (128 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293037,6 +293147,19 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -293047,7 +293170,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293058,37 +293181,24 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. -80: The balanceable part of the MD step is 8%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.2%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 58%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 19 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 198.9 +80: Time: 0.029 0.014 198.4 80: (ns/day) (hour/ns) -80: Performance: 100.287 0.239 +80: Performance: 101.918 0.235 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293105,6 +293215,9 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -293112,10 +293225,20 @@ 80: determining the Verlet buffer size 80: 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293132,24 +293255,23 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The Generated 1 of the 1 non-bonded parameter combinations -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 balanceable part of the MD step is 10%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.3%. +80: Average load imbalance: 1.1%. +80: The balanceable part of the MD step is 58%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 198.8 +80: Time: 0.021 0.011 198.2 80: (ns/day) (hour/ns) -80: Performance: 117.124 0.205 +80: Performance: 136.272 0.176 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +80: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -293165,6 +293287,7 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -293187,7 +293310,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293200,27 +293323,27 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 2.7%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 197.7 +80: Time: 0.019 0.010 197.7 80: (ns/day) (hour/ns) -80: Performance: 217.700 0.110 -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +80: Performance: 151.804 0.158 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +80: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +80: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -293237,6 +293360,9 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -293244,10 +293370,20 @@ 80: determining the Verlet buffer size 80: 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293258,29 +293394,14 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Average load imbalance: 2.3%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: @@ -293288,17 +293409,15 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.010 198.1 +80: Time: 0.027 0.014 197.7 80: (ns/day) (hour/ns) -80: Performance: 144.647 0.166 +80: Performance: 108.500 0.221 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of 80: your simulation. @@ -293314,26 +293433,30 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: NVE simulation: will use the initial temperature of 68.810 K for 80: determining the Verlet buffer size 80: +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: -80: -80: There were 3 NOTEs -80: -80: There was 1 WARNING 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 3 NOTEs +80: +80: There was 1 WARNING +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293344,26 +293467,26 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 2.9%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: 80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 198.8 +80: Time: 0.029 0.015 198.0 80: (ns/day) (hour/ns) -80: Performance: 99.128 0.242 +80: Performance: 101.231 0.237 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -293393,15 +293516,20 @@ 80: determining the Verlet buffer size 80: 80: +80: There were 3 NOTEs +80: +80: There was 1 WARNING +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: -80: There were 3 NOTEs +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293412,34 +293540,29 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.3%. -80: The balanceable part of the MD step is 3%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Average load imbalance: 2.3%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 64 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.053 0.027 199.4 +80: Time: 0.028 0.014 198.1 80: (ns/day) (hour/ns) -80: Performance: 55.359 0.434 +80: Performance: 102.482 0.234 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (153 ms) +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (117 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -293461,8 +293584,6 @@ 80: determining the Verlet buffer size 80: 80: -80: There were 3 NOTEs -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293472,7 +293593,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 3 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293489,18 +293612,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. -80: The balanceable part of the MD step is 60%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Average load imbalance: 1.4%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 198.6 +80: Time: 0.030 0.015 198.2 80: (ns/day) (hour/ns) -80: Performance: 113.970 0.211 +80: Performance: 97.225 0.247 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293521,8 +293644,6 @@ 80: determining the Verlet buffer size 80: 80: -80: There were 3 NOTEs -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293532,7 +293653,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 3 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293543,28 +293666,28 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 1.7%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 197.1 +80: Time: 0.023 0.012 197.7 80: (ns/day) (hour/ns) -80: Performance: 206.624 0.116 +80: Performance: 124.806 0.192 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -80: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293596,7 +293719,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293613,23 +293736,23 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. +80: Average load imbalance: 2.8%. 80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 54 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.050 0.025 199.4 +80: Time: 0.022 0.011 197.3 80: (ns/day) (hour/ns) -80: Performance: 58.403 0.411 +80: Performance: 131.271 0.183 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +80: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +80: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -293643,8 +293766,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -293652,6 +293773,8 @@ 80: determining the Verlet buffer size 80: 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -293661,7 +293784,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293678,25 +293801,22 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 3.7%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.010 198.3 +80: Time: 0.036 0.018 198.5 80: (ns/day) (hour/ns) -80: Performance: 140.230 0.171 +80: Performance: 80.329 0.299 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293708,14 +293828,9 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -80: NVE simulation: will use the initial temperature of 68.810 K for -80: determining the Verlet buffer size -80: +80: Generated 1 of the 1 non-bonded parameter combinations 80: -80: There were 3 NOTEs +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: @@ -293726,7 +293841,15 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +80: NVE simulation: will use the initial temperature of 68.810 K for +80: determining the Verlet buffer size +80: +80: +80: There were 3 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293737,29 +293860,31 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Generated 1 of the 1 non-bonded parameter combinations -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.4%. +80: Average load imbalance: 2.8%. 80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 198.7 +80: Time: 0.031 0.016 197.9 80: (ns/day) (hour/ns) -80: Performance: 102.571 0.234 +80: Performance: 92.549 0.259 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293772,7 +293897,7 @@ 80: setting nstcomm equal to nstcalcenergy for less overhead 80: 80: -80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -293780,7 +293905,7 @@ 80: determining the Verlet buffer size 80: 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: There were 3 NOTEs 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: @@ -293789,9 +293914,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: -80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293804,27 +293927,28 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 2.4%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 64 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.025 135.8 +80: Time: 0.030 0.015 198.3 80: (ns/day) (hour/ns) -80: Performance: 59.534 0.403 +80: Performance: 96.033 0.250 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (181 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (129 ms) +80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293835,6 +293959,9 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -293842,12 +293969,6 @@ 80: determining the Verlet buffer size 80: 80: -80: There were 3 NOTEs -80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293857,7 +293978,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 3 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293874,18 +293997,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.5%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Average load imbalance: 1.4%. +80: The balanceable part of the MD step is 58%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.5 +80: Time: 0.040 0.020 198.7 80: (ns/day) (hour/ns) -80: Performance: 137.264 0.175 +80: Performance: 72.357 0.332 +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293896,9 +294022,6 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -293917,7 +294040,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293934,27 +294057,26 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 8%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.2%. -80: +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: -80: NOTE: 51 % of the run time was spent in domain decomposition, -80: 1 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 22 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.010 198.7 +80: Time: 0.022 0.011 197.7 80: (ns/day) (hour/ns) -80: Performance: 141.624 0.169 +80: Performance: 132.480 0.181 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -293971,8 +294093,18 @@ 80: determining the Verlet buffer size 80: 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -293983,40 +294115,29 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.9%. -80: The balanceable part of the MD step is 26%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.3%. +80: Average load imbalance: 4.7%. +80: The balanceable part of the MD step is 61%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.9%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 64 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.032 0.016 199.1 +80: Time: 0.023 0.012 197.5 80: (ns/day) (hour/ns) -80: Performance: 90.600 0.265 +80: Performance: 125.234 0.192 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +80: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294028,9 +294149,9 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -294040,8 +294161,6 @@ 80: 80: There were 3 NOTEs 80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294051,7 +294170,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -294068,18 +294187,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.014 0.007 198.1 +80: Time: 0.026 0.013 198.0 80: (ns/day) (hour/ns) -80: Performance: 203.162 0.118 +80: Performance: 110.077 0.218 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -294098,15 +294217,9 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -80: NVE simulation: will use the initial temperature of 68.810 K for -80: determining the Verlet buffer size -80: -80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -294114,9 +294227,15 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +80: NVE simulation: will use the initial temperature of 68.810 K for +80: determining the Verlet buffer size +80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -294129,23 +294248,24 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. +80: Average load imbalance: 1.7%. 80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.1 +80: Time: 0.030 0.015 198.3 80: (ns/day) (hour/ns) -80: Performance: 85.735 0.280 +80: Performance: 96.823 0.248 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -294159,8 +294279,9 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -294170,8 +294291,6 @@ 80: 80: There were 3 NOTEs 80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294181,7 +294300,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -294198,23 +294317,23 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 2.9%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 198.4 +80: Time: 0.033 0.017 198.3 80: (ns/day) (hour/ns) -80: Performance: 119.939 0.200 +80: Performance: 88.423 0.271 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (186 ms) +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (130 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -294226,12 +294345,10 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 2 NOTEs 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -294242,7 +294359,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 2 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -294257,13 +294376,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 64 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.024 134.9 +80: Time: 0.031 0.015 198.5 80: (ns/day) (hour/ns) -80: Performance: 60.341 0.398 +80: Performance: 94.962 0.253 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294277,6 +294396,9 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: There were 2 NOTEs 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -294287,10 +294409,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -294305,18 +294424,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.006 197.8 +80: Time: 0.029 0.014 197.8 80: (ns/day) (hour/ns) -80: Performance: 227.232 0.106 +80: Performance: 101.481 0.236 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -294326,6 +294445,19 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (4) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -294337,26 +294469,13 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: 80: Using 2 MPI processes 80: 80: Non-default thread affinity set, disabling internal thread affinity -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: Using 1 OpenMP thread per MPI process 80: @@ -294365,15 +294484,17 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.1 +80: Time: 0.027 0.014 198.3 80: (ns/day) (hour/ns) -80: Performance: 139.130 0.173 +80: Performance: 107.817 0.223 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294385,22 +294506,10 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -80: COM removal frequency is set to (5). -80: Other settings require a global communication frequency of 2. -80: Note that this will require additional global communication steps, -80: which will reduce performance when using multiple ranks. -80: Consider setting nstcomm to a multiple of 2. -80: -80: -80: There were 3 NOTEs -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -294411,7 +294520,17 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +80: COM removal frequency is set to (5). +80: Other settings require a global communication frequency of 2. +80: Note that this will require additional global communication steps, +80: which will reduce performance when using multiple ranks. +80: Consider setting nstcomm to a multiple of 2. +80: +80: +80: There were 3 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -294423,21 +294542,18 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 198.5 +80: Time: 0.028 0.014 198.1 80: (ns/day) (hour/ns) -80: Performance: 116.723 0.206 +80: Performance: 102.929 0.233 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -294451,6 +294567,10 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -294461,7 +294581,6 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: COM removal frequency is set to (5). @@ -294472,7 +294591,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -294487,13 +294606,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 197.9 +80: Time: 0.039 0.020 198.6 80: (ns/day) (hour/ns) -80: Performance: 132.393 0.181 +80: Performance: 75.015 0.320 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -294512,12 +294631,12 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -294533,7 +294652,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -294547,20 +294666,33 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (136 ms) +80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 +80: Generated 1 of the 1 non-bonded parameter combinations 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +80: +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 198.8 +80: Time: 0.028 0.014 198.5 80: (ns/day) (hour/ns) -80: Performance: 115.876 0.207 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +80: Performance: 105.930 0.227 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (184 ms) -80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294577,25 +294709,12 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -294610,13 +294729,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.0 +80: Time: 0.032 0.016 198.6 80: (ns/day) (hour/ns) -80: Performance: 182.905 0.131 +80: Performance: 90.548 0.265 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294636,7 +294755,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -294647,11 +294765,12 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -294665,19 +294784,19 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -80: NOTE: 44 % of the run time was spent communicating energies, +80: +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.081 0.040 199.5 +80: Time: 0.020 0.010 197.5 80: (ns/day) (hour/ns) -80: Performance: 36.281 0.662 +80: Performance: 145.189 0.165 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -294711,7 +294830,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -294726,39 +294845,45 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 198.1 +80: Time: 0.030 0.015 198.2 80: (ns/day) (hour/ns) -80: Performance: 127.180 0.189 +80: Performance: 96.147 0.250 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 +80: Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of 80: your simulation. 80: -80: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: 80: 80: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -80: The Berendsen barostat does not generate any strictlGenerated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: y correct ensemble, +80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294767,13 +294892,7 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: 80: Using 2 MPI processes @@ -294787,17 +294906,20 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.010 198.2 +80: Time: 0.043 0.022 199.1 80: (ns/day) (hour/ns) -80: Performance: 140.154 0.171 +80: Performance: 67.630 0.355 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294815,11 +294937,12 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294829,11 +294952,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -294848,17 +294967,17 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 198.5 +80: Time: 0.026 0.013 198.4 80: (ns/day) (hour/ns) -80: Performance: 111.129 0.216 +80: Performance: 112.584 0.213 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294879,7 +294998,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -294890,11 +295008,12 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -294909,18 +295028,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 67 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.023 181.5 +80: Time: 0.028 0.014 197.3 80: (ns/day) (hour/ns) -80: Performance: 64.893 0.370 +80: Performance: 103.687 0.231 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (172 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (131 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -294932,24 +295051,10 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -80: -80: Using 2 MPI processes -80: -80: Non-default thread affinity set, disabling internal thread affinity -80: -80: Using 1 OpenMP thread per MPI process -80: -80: starting mdrun 'Argon' -80: 16 steps, 0.0 ps. 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -294961,28 +295066,29 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: Writing final coordinates. -80: -80: NOTE: 31 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: There were 2 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: -80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 198.6 -80: (ns/day) (hour/ns) -80: Performance: 110.340 0.218 -80: Generated 1 of the 1 non-bonded parameter combinations +80: Using 2 MPI processes 80: -80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Non-default thread affinity set, disabling internal thread affinity 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: Using 1 OpenMP thread per MPI process 80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: starting mdrun 'Argon' +80: 16 steps, 0.0 ps. 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: Writing final coordinates. 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: -80: This run will generate roughly 0 Mb of data +80: Core t (s) Wall t (s) (%) +80: Time: 0.027 0.014 198.1 +80: (ns/day) (hour/ns) +80: Performance: 106.090 0.226 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294993,10 +295099,23 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295011,17 +295130,17 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 66 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.025 135.4 +80: Time: 0.021 0.011 195.8 80: (ns/day) (hour/ns) -80: Performance: 59.593 0.403 +80: Performance: 138.207 0.174 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +80: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295032,9 +295151,6 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (4) 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 2 NOTEs 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' @@ -295048,7 +295164,10 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: There were 2 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295063,18 +295182,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.012 0.006 196.2 +80: Time: 0.019 0.010 198.5 80: (ns/day) (hour/ns) -80: Performance: 236.246 0.102 +80: Performance: 151.902 0.158 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +80: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -295088,7 +295207,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -295099,9 +295217,10 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295116,13 +295235,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.2 +80: Time: 0.029 0.014 197.9 80: (ns/day) (hour/ns) -80: Performance: 160.767 0.149 +80: Performance: 101.559 0.236 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -295133,16 +295252,18 @@ 80: that with the Verlet scheme, nstlist has no effect on the accuracy of 80: your simulation. 80: -80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: There were 2 NOTEs +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -295151,10 +295272,8 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: -80: There were 2 NOTEs 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295169,13 +295288,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.016 135.6 +80: Time: 0.038 0.019 198.6 80: (ns/day) (hour/ns) -80: Performance: 89.961 0.267 +80: Performance: 77.127 0.311 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -295192,15 +295311,9 @@ 80: setting nstcomm equal to nstcalcenergy for less overhead 80: 80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: -80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -295210,7 +295323,13 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: There were 2 NOTEs +80: 80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +80: 80: Using 2 MPI processes 80: 80: Non-default thread affinity set, disabling internal thread affinity @@ -295222,18 +295341,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 41 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.019 119.1 +80: Time: 0.033 0.017 198.4 80: (ns/day) (hour/ns) -80: Performance: 77.006 0.312 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +80: Performance: 87.569 0.274 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (218 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (128 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -295261,7 +295380,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295276,13 +295395,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 58 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.050 0.033 151.7 +80: Time: 0.031 0.016 198.2 80: (ns/day) (hour/ns) -80: Performance: 44.893 0.535 +80: Performance: 94.672 0.254 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295309,7 +295428,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295324,18 +295443,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 72 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 198.7 +80: Time: 0.021 0.010 197.3 80: (ns/day) (hour/ns) -80: Performance: 126.705 0.189 +80: Performance: 140.963 0.170 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -295361,7 +295480,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295376,17 +295495,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.020 0.010 198.4 +80: Time: 0.021 0.010 197.7 80: (ns/day) (hour/ns) -80: Performance: 148.073 0.162 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +80: Performance: 140.760 0.171 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -80: odicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +80: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +80: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -295409,12 +295529,11 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: This run will generate roughly 0 Mb of data -80: odicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295429,15 +295548,15 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 198.4 +80: Time: 0.027 0.014 197.7 80: (ns/day) (hour/ns) -80: Performance: 107.315 0.224 +80: Performance: 108.729 0.221 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -295467,7 +295586,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295479,20 +295598,23 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.032 0.016 198.1 +80: Time: 0.029 0.015 198.1 80: (ns/day) (hour/ns) -80: Performance: 91.211 0.263 +80: Performance: 100.021 0.240 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295504,9 +295626,6 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -295520,7 +295639,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295534,20 +295653,21 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 198.3 +80: Time: 0.027 0.013 198.1 80: (ns/day) (hour/ns) -80: Performance: 79.836 0.301 +80: Performance: 109.528 0.219 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (235 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (121 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295563,7 +295683,6 @@ 80: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 80: 1 80: -80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -295576,10 +295695,10 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: There were 3 NOTEs -80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 3 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295594,13 +295713,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 40 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.053 0.027 198.5 +80: Time: 0.038 0.019 198.7 80: (ns/day) (hour/ns) -80: Performance: 55.263 0.434 +80: Performance: 76.132 0.315 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295632,7 +295751,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295647,18 +295766,18 @@ 80: 80: Writing final coordinates. 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 195.2 +80: Time: 0.021 0.011 197.0 80: (ns/day) (hour/ns) -80: Performance: 178.039 0.135 +80: Performance: 138.231 0.174 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -80: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -295684,6 +295803,8 @@ 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 2. @@ -295694,10 +295815,8 @@ 80: 80: There were 4 NOTEs 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295709,21 +295828,21 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: 80: Writing final coordinates. 80: 80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.016 198.4 +80: Time: 0.020 0.010 197.8 80: (ns/day) (hour/ns) -80: Performance: 94.479 0.254 +80: Performance: 142.336 0.169 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +80: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +80: Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -295744,16 +295863,6 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 2. @@ -295763,7 +295872,17 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295778,18 +295897,17 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.049 0.025 199.4 +80: Time: 0.025 0.013 198.6 80: (ns/day) (hour/ns) -80: Performance: 59.518 0.403 +80: Performance: 115.324 0.208 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295806,9 +295924,9 @@ 80: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 80: 1 80: +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -295817,6 +295935,7 @@ 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: This run will generate roughly 0 Mb of data 80: @@ -295829,7 +295948,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295841,22 +295960,18 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: 80: Writing final coordinates. 80: -80: NOTE: 36 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 198.9 +80: Time: 0.030 0.015 198.8 80: (ns/day) (hour/ns) -80: Performance: 86.789 0.277 +80: Performance: 98.601 0.243 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -295878,6 +295993,16 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -295889,17 +296014,7 @@ 80: 80: 80: There were 4 NOTEs -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295918,28 +296033,15 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.021 199.2 +80: Time: 0.046 0.023 199.0 80: (ns/day) (hour/ns) -80: Performance: 68.456 0.351 +80: Performance: 63.015 0.381 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (247 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (136 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295961,12 +296063,25 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -295980,25 +296095,14 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE: 56 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.018 199.0 +80: Time: 0.028 0.014 197.8 80: (ns/day) (hour/ns) -80: Performance: 80.036 0.300 +80: Performance: 102.823 0.233 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296020,12 +296124,25 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296038,33 +296155,20 @@ 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. 80: -80: This run will generate roughly 0 Mb of data -80: 80: Writing final coordinates. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 198.0 +80: Time: 0.020 0.010 197.0 80: (ns/day) (hour/ns) -80: Performance: 133.641 0.180 +80: Performance: 141.199 0.170 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +80: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +80: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -296085,15 +296189,26 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/TemporaryOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 /PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: 80: Using 2 MPI processes @@ -296107,31 +296222,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 53 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.016 199.0 +80: Time: 0.020 0.010 197.4 80: (ns/day) (hour/ns) -80: Performance: 94.561 0.254 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +80: Performance: 146.358 0.164 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +80: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +80: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -296153,12 +296255,25 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296173,13 +296288,15 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 198.9 +80: Time: 0.092 0.046 199.5 80: (ns/day) (hour/ns) -80: Performance: 101.806 0.236 +80: Performance: 31.797 0.755 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -296204,12 +296321,6 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 3 NOTEs -80: -80: There was 1 WARNING -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' @@ -296223,8 +296334,12 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: There were 3 NOTEs +80: +80: There was 1 WARNING +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296243,26 +296358,13 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 198.9 +80: Time: 0.050 0.025 198.9 80: (ns/day) (hour/ns) -80: Performance: 97.277 0.247 +80: Performance: 58.528 0.410 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296285,12 +296387,25 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296309,14 +296424,14 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 198.9 +80: Time: 0.029 0.015 198.1 80: (ns/day) (hour/ns) -80: Performance: 98.038 0.245 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +80: Performance: 100.348 0.239 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (180 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (164 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -296333,10 +296448,23 @@ 80: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 80: 1 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296348,29 +296476,16 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.4 +80: Time: 0.028 0.014 198.2 80: (ns/day) (hour/ns) -80: Performance: 160.558 0.149 +80: Performance: 105.024 0.229 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296399,10 +296514,10 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296416,18 +296531,18 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -80: NOTE: 76 % of the run time was spent communicating energies, +80: +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.065 0.047 138.8 +80: Time: 0.023 0.012 196.2 80: (ns/day) (hour/ns) -80: Performance: 31.505 0.762 +80: Performance: 125.161 0.192 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296439,15 +296554,27 @@ 80: Setting nstcalcenergy (100) equal to nstenergy (4) 80: 80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 80: 1 80: -80: Generated 1 of the 1 non-bonded parameter combinations 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296460,45 +296587,20 @@ 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. 80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -80: NOTE: 46 % of the run time was spent communicating energies, +80: +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.050 0.025 198.8 +80: Time: 0.019 0.010 197.2 80: (ns/day) (hour/ns) -80: Performance: 58.914 0.407 +80: Performance: 154.608 0.155 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -296514,10 +296616,23 @@ 80: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 80: 1 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296529,8 +296644,6 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: 80: Writing final coordinates. 80: @@ -296538,9 +296651,11 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.051 0.026 199.2 +80: Time: 0.032 0.016 198.4 80: (ns/day) (hour/ns) -80: Performance: 57.141 0.420 +80: Performance: 92.412 0.260 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -296562,7 +296677,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -296570,12 +296684,13 @@ 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: -80: -80: There were 3 NOTEs 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: There were 3 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296589,17 +296704,17 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: -80: NOTE: 55 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 198.9 +80: Time: 0.036 0.018 198.5 80: (ns/day) (hour/ns) -80: Performance: 98.976 0.242 +80: Performance: 80.288 0.299 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -296620,7 +296735,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -296630,10 +296744,11 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: There were 3 NOTEs -80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: There were 3 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296648,32 +296763,19 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 198.3 +80: Time: 0.031 0.015 198.1 80: (ns/day) (hour/ns) -80: Performance: 122.610 0.196 +80: Performance: 95.149 0.252 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (214 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (133 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296689,10 +296791,23 @@ 80: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 80: 1 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296707,13 +296822,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 198.6 +80: Time: 0.033 0.017 198.3 80: (ns/day) (hour/ns) -80: Performance: 138.366 0.173 +80: Performance: 87.009 0.276 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296745,7 +296860,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296760,31 +296875,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 70 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 198.9 +80: Time: 0.023 0.012 197.4 80: (ns/day) (hour/ns) -80: Performance: 80.571 0.298 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +80: Performance: 125.583 0.191 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -296799,10 +296901,23 @@ 80: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 80: 1 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296817,16 +296932,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 36 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 198.9 +80: Time: 0.021 0.011 197.3 80: (ns/day) (hour/ns) -80: Performance: 115.214 0.208 +80: Performance: 137.105 0.175 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +80: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -296842,9 +296959,7 @@ 80: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 80: 1 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -296860,7 +296975,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296875,13 +296990,15 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 198.6 +80: Time: 0.028 0.014 197.8 80: (ns/day) (hour/ns) -80: Performance: 112.923 0.213 +80: Performance: 102.592 0.234 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -296901,11 +297018,8 @@ 80: 1 80: 80: Generated 1 of the 1 non-bonded parameter combinations -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -296916,9 +297030,10 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296933,16 +297048,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 53 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 199.1 +80: Time: 0.028 0.014 198.0 80: (ns/day) (hour/ns) -80: Performance: 81.608 0.294 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +80: Performance: 104.533 0.230 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -296971,12 +297086,12 @@ 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -296991,18 +297106,19 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 61 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.039 0.025 152.8 +80: Time: 0.028 0.014 198.6 80: (ns/day) (hour/ns) -80: Performance: 58.175 0.413 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +80: Performance: 105.318 0.228 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (192 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (125 ms) +80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297013,13 +297129,10 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 2 NOTEs -80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -297030,7 +297143,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 2 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297045,13 +297160,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 67 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.026 137.7 +80: Time: 0.028 0.014 198.4 80: (ns/day) (hour/ns) -80: Performance: 57.574 0.417 +80: Performance: 105.027 0.229 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297065,9 +297180,9 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: @@ -297078,7 +297193,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297093,18 +297208,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 69 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.038 0.021 180.5 +80: Time: 0.024 0.012 197.8 80: (ns/day) (hour/ns) -80: Performance: 69.314 0.346 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +80: Performance: 122.336 0.196 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +80: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +80: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297117,7 +297232,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -297128,6 +297242,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: COM removal frequency is set to (5). @@ -297138,7 +297253,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297153,18 +297268,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 41 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.073 0.037 199.6 +80: Time: 0.022 0.011 197.6 80: (ns/day) (hour/ns) -80: Performance: 40.089 0.599 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -80: odicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +80: Performance: 131.739 0.182 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +80: Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +80: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297199,7 +297314,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297214,16 +297329,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 52 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 199.2 +80: Time: 0.026 0.013 198.5 80: (ns/day) (hour/ns) -80: Performance: 81.960 0.293 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +80: Performance: 112.280 0.214 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -297260,7 +297375,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297275,16 +297390,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 54 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.6 +80: Time: 0.029 0.015 198.4 80: (ns/day) (hour/ns) -80: Performance: 161.044 0.149 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +80: Performance: 99.916 0.240 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -297302,16 +297417,6 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 100. @@ -297321,7 +297426,17 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297336,18 +297451,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 69 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.038 0.021 180.5 +80: Time: 0.031 0.016 198.7 80: (ns/day) (hour/ns) -80: Performance: 69.278 0.346 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +80: Performance: 93.590 0.256 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (201 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (124 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -297372,6 +297487,10 @@ 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -297379,11 +297498,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297402,9 +297517,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.039 0.020 199.3 +80: Time: 0.049 0.025 199.0 80: (ns/day) (hour/ns) -80: Performance: 74.720 0.321 +80: Performance: 59.068 0.406 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297439,7 +297554,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297458,27 +297573,14 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 199.2 +80: Time: 0.030 0.015 198.6 80: (ns/day) (hour/ns) -80: Performance: 83.047 0.289 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +80: Performance: 97.330 0.247 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 odicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +80: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297494,12 +297596,25 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: 80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297514,18 +297629,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.0 +80: Time: 0.032 0.017 193.5 80: (ns/day) (hour/ns) -80: Performance: 167.786 0.143 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +80: Performance: 88.994 0.270 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 odicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -80: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +80: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +80: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297542,7 +297657,7 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -297560,7 +297675,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297575,20 +297690,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 25 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.078 0.039 199.6 +80: Time: 0.029 0.015 198.9 80: (ns/day) (hour/ns) -80: Performance: 37.685 0.637 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +80: Performance: 99.836 0.240 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -297610,9 +297721,9 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: @@ -297625,7 +297736,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297640,13 +297751,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 59 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.020 191.6 +80: Time: 0.031 0.016 198.7 80: (ns/day) (hour/ns) -80: Performance: 75.121 0.319 +80: Performance: 93.041 0.258 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file @@ -297671,7 +297782,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -297682,11 +297792,12 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297701,18 +297812,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 56 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.054 0.027 199.4 +80: Time: 0.042 0.021 198.9 80: (ns/day) (hour/ns) -80: Performance: 54.108 0.444 +80: Performance: 69.316 0.346 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -80: odicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (278 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (155 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -297727,7 +297838,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -297738,9 +297848,10 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297755,13 +297866,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.013 198.9 +80: Time: 0.032 0.016 198.5 80: (ns/day) (hour/ns) -80: Performance: 108.824 0.221 +80: Performance: 90.928 0.264 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297788,7 +297899,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297803,18 +297914,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 65 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.023 181.7 +80: Time: 0.024 0.012 197.9 80: (ns/day) (hour/ns) -80: Performance: 64.640 0.371 +80: Performance: 120.980 0.198 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -80: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +80: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +80: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297829,6 +297940,8 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: There were 2 NOTEs +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297838,9 +297951,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: -80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297855,31 +297966,18 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 197.5 +80: Time: 0.021 0.011 197.9 80: (ns/day) (hour/ns) -80: Performance: 103.946 0.231 +80: Performance: 139.274 0.172 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 odicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -80: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -297890,12 +297988,25 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -80: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: 80: Using 2 MPI processes 80: @@ -297905,18 +298016,18 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: 80: Writing final coordinates. 80: -80: NOTE: 68 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.023 181.9 +80: Time: 0.027 0.014 198.8 80: (ns/day) (hour/ns) -80: Performance: 64.252 0.374 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +80: Performance: 108.187 0.222 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: @@ -297930,13 +298041,10 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: -80: -80: There were 2 NOTEs 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297946,7 +298054,10 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: There were 2 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -297961,13 +298072,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 197.0 +80: Time: 0.028 0.014 198.7 80: (ns/day) (hour/ns) -80: Performance: 167.294 0.143 +80: Performance: 105.522 0.227 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file @@ -297983,12 +298094,10 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 2 NOTEs 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -297999,7 +298108,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 2 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -298014,18 +298125,18 @@ 80: 80: Writing final coordinates. 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: -80: NOTE: 58 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.0 +80: Time: 0.025 0.013 198.6 80: (ns/day) (hour/ns) -80: Performance: 86.808 0.276 +80: Performance: 115.449 0.208 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (254 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (120 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -298042,18 +298153,18 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: There were 2 NOTEs +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: -80: There were 2 NOTEs -80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -298068,13 +298179,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 68 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.023 181.6 +80: Time: 0.026 0.013 198.7 80: (ns/day) (hour/ns) -80: Performance: 64.711 0.371 +80: Performance: 112.564 0.213 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298090,13 +298201,18 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: There were 2 NOTEs +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -298108,26 +298224,24 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 198.6 +80: Time: 0.017 0.009 198.0 80: (ns/day) (hour/ns) -80: Performance: 154.003 0.156 +80: Performance: 169.985 0.141 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +80: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298137,10 +298251,20 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (4) 80: +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -298152,34 +298276,21 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: Writing final coordinates. 80: -80: NOTE: 69 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.017 175.7 +80: Time: 0.018 0.009 198.1 80: (ns/day) (hour/ns) -80: Performance: 85.848 0.280 +80: Performance: 162.690 0.148 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298190,10 +298301,23 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -298205,32 +298329,19 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.007 197.9 +80: Time: 0.027 0.013 198.7 80: (ns/day) (hour/ns) -80: Performance: 199.433 0.120 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -80: odicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +80: Performance: 109.300 0.220 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -298244,11 +298355,9 @@ 80: setting nstcomm equal to nstcalcenergy for less overhead 80: 80: Generated 1 of the 1 non-bonded parameter combinations -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 2 NOTEs 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -298259,7 +298368,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 2 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -298273,19 +298384,18 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 198.8 +80: Time: 0.026 0.013 198.4 80: (ns/day) (hour/ns) -80: Performance: 123.111 0.195 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -80: odicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +80: Performance: 112.351 0.214 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298297,8 +298407,10 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -298308,11 +298420,10 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -298326,23 +298437,19 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: -80: NOTE: 32 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 199.1 +80: Time: 0.023 0.012 198.3 80: (ns/day) (hour/ns) -80: Performance: 82.199 0.292 +80: Performance: 125.067 0.192 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (171 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (108 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -298359,12 +298466,6 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -80: NVE simulation: will use the initial temperature of 68.810 K for -80: determining the Verlet buffer size -80: 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: @@ -298373,9 +298474,15 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +80: NVE simulation: will use the initial temperature of 68.810 K for +80: determining the Verlet buffer size +80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -298392,19 +298499,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 64%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 1.7%. +80: The balanceable part of the MD step is 63%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.019 138.8 +80: Time: 0.048 0.024 198.2 80: (ns/day) (hour/ns) -80: Performance: 77.505 0.310 +80: Performance: 60.534 0.396 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298415,14 +298521,9 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -80: NVE simulation: will use the initial temperature of 68.810 K for -80: determining the Verlet buffer size -80: 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: @@ -298433,9 +298534,15 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +80: NVE simulation: will use the initial temperature of 68.810 K for +80: determining the Verlet buffer size +80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -298451,37 +298558,25 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 64%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 3.2%. +80: The balanceable part of the MD step is 63%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 28 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.017 152.9 +80: Time: 0.021 0.011 197.0 80: (ns/day) (hour/ns) -80: Performance: 87.854 0.273 +80: Performance: 137.912 0.174 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298491,6 +298586,9 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (4) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -298507,7 +298605,17 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -298524,24 +298632,24 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.2%. +80: Average load imbalance: 4.3%. 80: The balanceable part of the MD step is 56%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 2.4%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.013 0.007 195.5 +80: Time: 0.019 0.010 196.6 80: (ns/day) (hour/ns) -80: Performance: 221.883 0.108 +80: Performance: 150.949 0.159 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +80: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +80: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298562,16 +298670,6 @@ 80: determining the Verlet buffer size 80: 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 100. @@ -298581,7 +298679,17 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -298592,26 +298700,27 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.5%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.9%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 195.5 +80: Time: 0.032 0.016 197.7 80: (ns/day) (hour/ns) -80: Performance: 125.072 0.192 +80: Performance: 89.724 0.267 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: @@ -298628,16 +298737,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -298654,7 +298753,17 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -298665,26 +298774,27 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.1%. 80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Part of the total run time spent waiting due to load imbalance: 2.6%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 56 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.019 197.3 +80: Time: 0.046 0.023 197.2 80: (ns/day) (hour/ns) -80: Performance: 77.900 0.308 +80: Performance: 63.098 0.380 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: @@ -298710,14 +298820,6 @@ 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 100. @@ -298727,7 +298829,15 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -298743,23 +298853,26 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.7%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.4%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.038 0.019 198.0 +80: Time: 0.035 0.018 197.9 80: (ns/day) (hour/ns) -80: Performance: 75.732 0.317 +80: Performance: 82.193 0.292 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (142 ms) +80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298776,6 +298889,9 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -298783,17 +298899,6 @@ 80: determining the Verlet buffer size 80: 80: -80: There were 3 NOTEs -80: -80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (168 ms) -80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298802,7 +298907,13 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: There were 3 NOTEs +80: +80: There was 1 WARNING +80: 80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes 80: @@ -298812,27 +298923,24 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 64%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 63%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: -80: NOTE: 54 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.032 0.016 198.1 +80: Time: 0.039 0.020 198.1 80: (ns/day) (hour/ns) -80: Performance: 91.533 0.262 +80: Performance: 74.190 0.323 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298849,6 +298957,9 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: @@ -298869,7 +298980,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -298886,23 +298997,23 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 63%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 2.4%. +80: The balanceable part of the MD step is 64%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 195.7 +80: Time: 0.026 0.013 197.1 80: (ns/day) (hour/ns) -80: Performance: 150.225 0.160 +80: Performance: 111.927 0.214 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +80: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +80: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -298918,9 +299029,6 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -298928,6 +299036,13 @@ 80: determining the Verlet buffer size 80: 80: +80: There were 3 NOTEs +80: +80: There was 1 WARNING +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298936,12 +299051,8 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: There were 3 NOTEs -80: -80: There was 1 WARNING -80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -298958,23 +299069,36 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 62%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.010 192.6 +80: Time: 0.032 0.016 197.9 80: (ns/day) (hour/ns) -80: Performance: 154.163 0.156 +80: Performance: 92.144 0.260 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299001,7 +299125,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -299012,39 +299136,26 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 59%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 2.9%. +80: The balanceable part of the MD step is 63%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.014 156.4 +80: Time: 0.041 0.021 197.7 80: (ns/day) (hour/ns) -80: Performance: 101.768 0.236 +80: Performance: 71.397 0.336 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: @@ -299069,17 +299180,13 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: NVE simulation: will use the initial temperature of 68.810 K for 80: determining the Verlet buffer size 80: 80: -80: There were 3 NOTEs +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: -80: There was 1 WARNING 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -299087,7 +299194,11 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 3 NOTEs +80: +80: There was 1 WARNING +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -299104,20 +299215,20 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.4%. +80: Average load imbalance: 2.9%. 80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.9%. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.044 0.027 162.2 +80: Time: 0.035 0.018 197.7 80: (ns/day) (hour/ns) -80: Performance: 54.196 0.443 +80: Performance: 81.852 0.293 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: @@ -299142,15 +299253,15 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: NVE simulation: will use the initial temperature of 68.810 K for 80: determining the Verlet buffer size 80: 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -299160,7 +299271,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -299173,41 +299284,28 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.0%. -80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 2.7%. +80: The balanceable part of the MD step is 60%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.017 133.5 +80: Time: 0.040 0.020 197.8 80: (ns/day) (hour/ns) -80: Performance: 86.778 0.277 +80: Performance: 73.014 0.329 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (183 ms) +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (146 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299218,6 +299316,9 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -299225,8 +299326,18 @@ 80: determining the Verlet buffer size 80: 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -299237,27 +299348,24 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 6.4%. -80: The balanceable part of the MD step is 10%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 60%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.021 198.2 +80: Time: 0.106 0.053 199.2 80: (ns/day) (hour/ns) -80: Performance: 68.461 0.351 +80: Performance: 27.662 0.868 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299268,6 +299376,15 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +80: NVE simulation: will use the initial temperature of 68.810 K for +80: determining the Verlet buffer size +80: 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: @@ -299278,15 +299395,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -80: NVE simulation: will use the initial temperature of 68.810 K for -80: determining the Verlet buffer size -80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -299303,23 +299414,23 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 63%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 62%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.015 191.1 +80: Time: 0.043 0.022 198.0 80: (ns/day) (hour/ns) -80: Performance: 100.386 0.239 +80: Performance: 68.139 0.352 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +80: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +80: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299350,7 +299461,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -299361,29 +299472,29 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 60%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 2.9%. +80: The balanceable part of the MD step is 62%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: -80: NOTE: 43 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 194.6 +80: Time: 0.029 0.015 194.7 80: (ns/day) (hour/ns) -80: Performance: 162.912 0.147 +80: Performance: 98.154 0.245 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +80: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299394,6 +299505,19 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -299402,7 +299526,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -299413,42 +299537,24 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.9%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.2%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -80: +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.3%. +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: -80: NOTE: 11 % of the run time was spent in domain decomposition, -80: 1 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 39 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 196.4 +80: Time: 0.048 0.024 198.0 80: (ns/day) (hour/ns) -80: Performance: 117.769 0.204 +80: Performance: 61.235 0.392 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -299485,7 +299591,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -299498,27 +299604,26 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.6%. -80: The balanceable part of the MD step is 59%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.9%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.9%. +80: The balanceable part of the MD step is 58%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 193.3 +80: Time: 0.031 0.016 197.3 80: (ns/day) (hour/ns) -80: Performance: 114.682 0.209 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +80: Performance: 93.899 0.256 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299530,9 +299635,6 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -299540,18 +299642,8 @@ 80: determining the Verlet buffer size 80: 80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -299562,29 +299654,43 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: 80: Writing final coordinates. 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.3%. -80: The balanceable part of the MD step is 60%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 5.0%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.1%. +80: The balanceable part of the MD step is 57%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 196.7 +80: Time: 0.034 0.017 197.6 80: (ns/day) (hour/ns) -80: Performance: 82.551 0.291 +80: Performance: 84.674 0.283 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (186 ms) +80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299595,13 +299701,6 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (145 ms) -80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' @@ -299615,6 +299714,11 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: There were 2 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: 80: Using 2 MPI processes @@ -299628,13 +299732,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.016 140.7 +80: Time: 0.035 0.018 197.6 80: (ns/day) (hour/ns) -80: Performance: 93.894 0.256 +80: Performance: 82.390 0.291 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299661,7 +299762,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -299673,21 +299774,18 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 195.2 +80: Time: 0.025 0.013 197.4 80: (ns/day) (hour/ns) -80: Performance: 135.530 0.177 +80: Performance: 115.994 0.207 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +80: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299702,6 +299800,7 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: @@ -299709,7 +299808,6 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: This run will generate roughly 0 Mb of data 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -299721,7 +299819,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -299737,14 +299835,25 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 194.2 +80: Time: 0.040 0.020 198.1 80: (ns/day) (hour/ns) -80: Performance: 185.142 0.130 +80: Performance: 72.802 0.330 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +80: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +80: that with the Verlet scheme, nstlist has no effect on the accuracy of +80: your simulation. +80: +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +80: setting nstcomm equal to nstcalcenergy for less overhead +80: +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: @@ -299757,17 +299866,6 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -80: that with the Verlet scheme, nstlist has no effect on the accuracy of -80: your simulation. -80: -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -80: setting nstcomm equal to nstcalcenergy for less overhead -80: 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -299779,7 +299877,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -299795,9 +299893,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.038 0.025 152.0 +80: Time: 0.228 0.115 199.4 80: (ns/day) (hour/ns) -80: Performance: 59.197 0.405 +80: Performance: 12.818 1.872 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: @@ -299811,8 +299911,6 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' @@ -299826,6 +299924,8 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data +80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 2. @@ -299835,9 +299935,7 @@ 80: 80: 80: There were 3 NOTEs -80: -80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -299851,30 +299949,18 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.017 152.7 +80: Time: 0.053 0.027 198.2 80: (ns/day) (hour/ns) -80: Performance: 88.285 0.272 +80: Performance: 55.175 0.435 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -80: that with the Verlet scheme, nstlist has no effect on the accuracy of -80: your simulation. -80: -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -80: setting nstcomm equal to nstcalcenergy for less overhead -80: 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -299886,6 +299972,18 @@ 80: 80: This run will generate roughly 0 Mb of data 80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +80: that with the Verlet scheme, nstlist has no effect on the accuracy of +80: your simulation. +80: +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +80: setting nstcomm equal to nstcalcenergy for less overhead +80: +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 2. @@ -299895,7 +299993,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -299909,17 +300007,20 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 190.5 +80: Time: 0.045 0.023 198.0 80: (ns/day) (hour/ns) -80: Performance: 118.074 0.203 -80: odicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +80: Performance: 64.652 0.371 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (162 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (258 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299938,13 +300039,6 @@ 80: 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299954,7 +300048,11 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -299970,22 +300068,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.021 160.9 +80: Time: 0.049 0.025 198.0 80: (ns/day) (hour/ns) -80: Performance: 71.455 0.336 -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data +80: Performance: 59.840 0.401 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300007,7 +300092,20 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300023,14 +300121,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 194.7 +80: Time: 0.052 0.026 198.1 80: (ns/day) (hour/ns) -80: Performance: 149.556 0.160 +80: Performance: 56.099 0.428 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -80: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +80: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300064,7 +300162,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300079,13 +300177,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 196.6 +80: Time: 0.036 0.019 192.1 80: (ns/day) (hour/ns) -80: Performance: 80.800 0.297 +80: Performance: 77.323 0.310 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file @@ -300110,6 +300205,7 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -300120,12 +300216,11 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300139,16 +300234,13 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -80: -80: NOTE: 22 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 197.7 +80: Time: 0.044 0.022 197.6 80: (ns/day) (hour/ns) -80: Performance: 68.951 0.348 +80: Performance: 66.616 0.360 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: @@ -300171,6 +300263,7 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -300181,12 +300274,11 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300202,9 +300294,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 195.1 +80: Time: 0.052 0.026 197.9 80: (ns/day) (hour/ns) -80: Performance: 134.642 0.178 +80: Performance: 55.794 0.430 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file @@ -300231,6 +300323,10 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300240,11 +300336,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300259,18 +300351,15 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 195.6 +80: Time: 0.054 0.028 198.0 80: (ns/day) (hour/ns) -80: Performance: 136.562 0.176 +80: Performance: 53.387 0.450 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (161 ms) +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (204 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -300298,7 +300387,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300314,22 +300403,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 194.9 +80: Time: 0.049 0.025 198.1 80: (ns/day) (hour/ns) -80: Performance: 105.598 0.227 -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data +80: Performance: 59.100 0.406 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300340,10 +300416,23 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300359,14 +300448,24 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.012 190.8 +80: Time: 0.046 0.023 197.9 80: (ns/day) (hour/ns) -80: Performance: 125.074 0.192 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -80: odicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +80: Performance: 62.583 0.383 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 odicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -80: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Generated 1 of the 1 non-bonded parameter combinations +80: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +80: that with the Verlet scheme, nstlist has no effect on the accuracy of +80: your simulation. +80: +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: +80: Setting nstcalcenergy (100) equal to nstenergy (4) +80: +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: @@ -300377,22 +300476,12 @@ 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -80: that with the Verlet scheme, nstlist has no effect on the accuracy of -80: your simulation. -80: -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: -80: Setting nstcalcenergy (100) equal to nstenergy (4) -80: 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300406,15 +300495,15 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 196.6 +80: Time: 0.035 0.018 193.8 80: (ns/day) (hour/ns) -80: Performance: 107.376 0.224 +80: Performance: 82.086 0.292 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300429,9 +300518,12 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: +80: There were 2 NOTEs +80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -300439,10 +300531,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300454,16 +300543,16 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.017 197.1 +80: Time: 0.189 0.095 199.5 80: (ns/day) (hour/ns) -80: Performance: 87.190 0.275 +80: Performance: 15.490 1.549 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -300479,8 +300568,8 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300492,7 +300581,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300508,13 +300597,13 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 195.2 +80: Time: 0.048 0.024 197.7 80: (ns/day) (hour/ns) -80: Performance: 81.792 0.293 +80: Performance: 60.825 0.395 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300529,7 +300618,6 @@ 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -300540,9 +300628,10 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300557,29 +300646,19 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 5 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 193.3 +80: Time: 0.074 0.037 198.6 80: (ns/day) (hour/ns) -80: Performance: 133.788 0.179 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +80: Performance: 39.285 0.611 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (168 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (301 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300590,10 +300669,23 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300609,9 +300701,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.023 130.2 +80: Time: 0.038 0.019 197.4 80: (ns/day) (hour/ns) -80: Performance: 63.846 0.376 +80: Performance: 77.078 0.311 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300638,7 +300730,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300654,14 +300746,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 194.9 +80: Time: 0.029 0.015 196.5 80: (ns/day) (hour/ns) -80: Performance: 150.609 0.159 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +80: Performance: 97.887 0.245 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 odicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300671,8 +300763,21 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (4) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 2. @@ -300682,7 +300787,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300692,35 +300797,19 @@ 80: 80: Using 1 OpenMP thread per MPI process 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -80: NOTE: 8 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) +80: Time: 0.042 0.021 197.5 +80: (ns/day) (hour/ns) +80: Performance: 69.055 0.348 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -80: Time: 0.020 0.010 191.8 -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 (ns/day) (hour/ns) -80: Performance: 140.975 0.170 -80: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +80: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300733,6 +300822,8 @@ 80: setting nstcomm equal to nstcalcenergy for less overhead 80: 80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -300745,8 +300836,6 @@ 80: 80: There were 3 NOTEs 80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300756,7 +300845,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300772,9 +300861,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.017 145.0 +80: Time: 0.232 0.116 199.5 80: (ns/day) (hour/ns) -80: Performance: 84.797 0.283 +80: Performance: 12.650 1.897 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file @@ -300803,6 +300892,8 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data +80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 2. @@ -300812,9 +300903,7 @@ 80: 80: 80: There were 3 NOTEs -80: -80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300830,9 +300919,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 197.3 +80: Time: 0.042 0.021 197.5 80: (ns/day) (hour/ns) -80: Performance: 96.210 0.249 +80: Performance: 68.908 0.348 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file @@ -300872,7 +300961,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300888,14 +300977,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 194.3 +80: Time: 0.037 0.019 197.4 80: (ns/day) (hour/ns) -80: Performance: 110.896 0.216 +80: Performance: 78.726 0.305 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (153 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (254 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -300929,7 +301018,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300944,13 +301033,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 19 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 197.4 +80: Time: 0.037 0.019 197.4 80: (ns/day) (hour/ns) -80: Performance: 60.341 0.398 +80: Performance: 77.746 0.309 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300983,7 +301069,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -300997,16 +301083,16 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.033 175.5 +80: Time: 0.033 0.017 196.4 80: (ns/day) (hour/ns) -80: Performance: 44.557 0.539 +80: Performance: 87.973 0.273 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +80: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301020,13 +301106,6 @@ 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -80: for current Trotter decomposition methods with vv, nsttcouple and -80: nstpcouple must be equal. Both have been reset to -80: min(nsttcouple,nstpcouple) = 2 -80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301035,6 +301114,15 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +80: for current Trotter decomposition methods with vv, nsttcouple and +80: nstpcouple must be equal. Both have been reset to +80: min(nsttcouple,nstpcouple) = 2 +80: +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 2. @@ -301044,9 +301132,7 @@ 80: 80: 80: There were 4 NOTEs -80: -80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -301058,34 +301144,18 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.019 197.2 +80: Time: 0.052 0.026 198.0 80: (ns/day) (hour/ns) -80: Performance: 77.744 0.309 +80: Performance: 56.297 0.426 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: -80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +80: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +80: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301096,6 +301166,9 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: for current Trotter decomposition methods with vv, nsttcouple and @@ -301104,6 +301177,16 @@ 80: 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: +80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 2. @@ -301113,7 +301196,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -301125,18 +301208,15 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: 80: Writing final coordinates. 80: -80: NOTE: 5 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 196.1 +80: Time: 0.043 0.022 197.6 80: (ns/day) (hour/ns) -80: Performance: 116.235 0.206 +80: Performance: 67.635 0.355 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: @@ -301154,12 +301234,6 @@ 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -80: for current Trotter decomposition methods with vv, nsttcouple and -80: nstpcouple must be equal. Both have been reset to -80: min(nsttcouple,nstpcouple) = 2 -80: -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301169,6 +301243,12 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +80: for current Trotter decomposition methods with vv, nsttcouple and +80: nstpcouple must be equal. Both have been reset to +80: min(nsttcouple,nstpcouple) = 2 +80: 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -301180,7 +301260,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -301194,12 +301274,12 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 193.3 +80: Time: 0.041 0.021 197.5 80: (ns/day) (hour/ns) -80: Performance: 96.472 0.249 +80: Performance: 71.268 0.337 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file @@ -301218,13 +301298,6 @@ 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: -80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -80: for current Trotter decomposition methods with vv, nsttcouple and -80: nstpcouple must be equal. Both have been reset to -80: min(nsttcouple,nstpcouple) = 2 -80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301235,6 +301308,13 @@ 80: 80: This run will generate roughly 0 Mb of data 80: +80: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +80: for current Trotter decomposition methods with vv, nsttcouple and +80: nstpcouple must be equal. Both have been reset to +80: min(nsttcouple,nstpcouple) = 2 +80: +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: COM removal frequency is set to (5). 80: Other settings require a global communication frequency of 2. @@ -301244,7 +301324,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -301260,14 +301340,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.019 197.4 +80: Time: 0.042 0.021 197.2 80: (ns/day) (hour/ns) -80: Performance: 77.722 0.309 -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +80: Performance: 68.863 0.349 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (198 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (168 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -301284,8 +301364,6 @@ 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: -80: There were 2 NOTEs -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301295,7 +301373,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: There were 2 NOTEs +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -301311,9 +301391,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 195.5 +80: Time: 0.035 0.018 196.9 80: (ns/day) (hour/ns) -80: Performance: 109.962 0.218 +80: Performance: 81.820 0.293 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301324,7 +301404,6 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' @@ -301336,11 +301415,12 @@ 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: +80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -301356,14 +301436,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 190.2 +80: Time: 0.032 0.016 196.9 80: (ns/day) (hour/ns) -80: Performance: 158.956 0.151 +80: Performance: 91.406 0.263 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -80: Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301373,10 +301453,10 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (4) 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -301389,7 +301469,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -301404,18 +301484,15 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.019 0.010 195.3 +80: Time: 0.035 0.018 197.2 80: (ns/day) (hour/ns) -80: Performance: 151.165 0.159 +80: Performance: 82.056 0.292 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +80: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301426,10 +301503,10 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: @@ -301442,7 +301519,7 @@ 80: This run will generate roughly 0 Mb of data 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -301456,16 +301533,13 @@ 80: 16 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -80: -80: NOTE: 7 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 195.6 +80: Time: 0.038 0.019 196.1 80: (ns/day) (hour/ns) -80: Performance: 124.547 0.193 +80: Performance: 75.885 0.316 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: @@ -301486,16 +301560,16 @@ 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -301507,15 +301581,15 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 197.2 +80: Time: 0.047 0.024 198.0 80: (ns/day) (hour/ns) -80: Performance: 85.079 0.282 +80: Performance: 61.734 0.389 +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: @@ -301529,10 +301603,6 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Number of degrees of freedom in T-Coupling group System is 33.00 -80: -80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' @@ -301544,8 +301614,12 @@ 80: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Number of degrees of freedom in T-Coupling group System is 33.00 +80: +80: There were 2 NOTEs 80: 80: This run will generate roughly 0 Mb of data +80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -301557,24 +301631,24 @@ 80: 80: starting mdrun 'Argon' 80: 16 steps, 0.0 ps. -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 196.5 +80: Time: 0.037 0.019 197.3 80: (ns/day) (hour/ns) -80: Performance: 97.517 0.246 +80: Performance: 78.528 0.306 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (126 ms) -80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4736 ms total) +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (158 ms) +80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3916 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 25 tests from 1 test suite ran. (4798 ms total) +80: [==========] 25 tests from 1 test suite ran. (4027 ms total) 80: [ PASSED ] 25 tests. -80/89 Test #80: MdrunCoordinationCouplingTests2Ranks ......... Passed 5.34 sec +80/89 Test #80: MdrunCoordinationCouplingTests2Ranks ......... Passed 4.60 sec test 81 Start 81: MdrunCoordinationConstraintsTests1Rank @@ -301616,16 +301690,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -301640,9 +301714,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.3 +81: Time: 0.015 0.015 99.4 81: (ns/day) (hour/ns) -81: Performance: 142.540 0.168 +81: Performance: 98.135 0.245 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301680,10 +301754,10 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -301698,9 +301772,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.5 +81: Time: 0.011 0.011 99.3 81: (ns/day) (hour/ns) -81: Performance: 135.291 0.177 +81: Performance: 138.602 0.173 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -301740,8 +301814,6 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 4. @@ -301750,8 +301822,10 @@ 81: Consider setting nstcomm to a multiple of 4. 81: 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -301766,9 +301840,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.6 +81: Time: 0.011 0.011 99.2 81: (ns/day) (hour/ns) -81: Performance: 102.829 0.233 +81: Performance: 137.725 0.174 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -301790,11 +301864,11 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: NVE simulation: will use the initial temperature of 398.997 K for 81: determining the Verlet buffer size 81: +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -301803,14 +301877,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -301820,7 +301894,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -301835,9 +301909,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.5 +81: Time: 0.416 0.416 100.0 81: (ns/day) (hour/ns) -81: Performance: 147.351 0.163 +81: Performance: 3.531 6.798 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -301857,12 +301931,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -81: NVE simulation: will use the initial temperature of 398.997 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: @@ -301872,14 +301940,20 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +81: NVE simulation: will use the initial temperature of 398.997 K for +81: determining the Verlet buffer size +81: +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -301889,7 +301963,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -301904,9 +301978,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.5 +81: Time: 0.026 0.026 99.7 81: (ns/day) (hour/ns) -81: Performance: 131.496 0.183 +81: Performance: 57.223 0.419 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -301941,14 +302015,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -301958,7 +302032,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -301969,17 +302043,17 @@ 81: 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2820 ms) +81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.015 97.9 +81: Time: 0.015 0.015 99.5 81: (ns/day) (hour/ns) -81: Performance: 99.589 0.241 +81: Performance: 97.831 0.245 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2624 ms) -81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302003,14 +302077,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -302019,8 +302085,16 @@ 81: 81: There were 4 NOTEs 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302035,9 +302109,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.4 +81: Time: 0.025 0.025 99.7 81: (ns/day) (hour/ns) -81: Performance: 110.103 0.218 +81: Performance: 58.516 0.410 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302061,8 +302135,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -302071,6 +302143,8 @@ 81: 81: There were 4 NOTEs 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +81: 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm @@ -302078,7 +302152,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302093,9 +302167,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 98.9 +81: Time: 0.018 0.018 99.6 81: (ns/day) (hour/ns) -81: Performance: 128.002 0.187 +81: Performance: 81.346 0.295 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302129,6 +302203,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -302136,9 +302212,7 @@ 81: 81: 81: There were 4 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302153,9 +302227,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 98.4 +81: Time: 0.013 0.013 99.4 81: (ns/day) (hour/ns) -81: Performance: 191.323 0.125 +81: Performance: 111.333 0.216 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302196,10 +302270,10 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302214,9 +302288,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 98.7 +81: Time: 0.021 0.021 99.6 81: (ns/day) (hour/ns) -81: Performance: 81.079 0.296 +81: Performance: 71.024 0.338 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -302245,22 +302319,22 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302275,9 +302349,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.3 +81: Time: 0.027 0.027 99.7 81: (ns/day) (hour/ns) -81: Performance: 143.909 0.167 +81: Performance: 54.025 0.444 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -302299,29 +302373,29 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr -81: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: NVE simulation: will use the initial temperature of 398.997 K for 81: determining the Verlet buffer size 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -81: 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: There were 4 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302336,12 +302410,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.2 +81: Time: 0.015 0.016 99.4 81: (ns/day) (hour/ns) -81: Performance: 103.132 0.233 -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2379 ms) +81: Performance: 94.522 0.254 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2367 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -302368,22 +302442,22 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302398,9 +302472,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.011 98.5 +81: Time: 0.014 0.014 99.6 81: (ns/day) (hour/ns) -81: Performance: 139.832 0.172 +81: Performance: 103.592 0.232 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302417,12 +302491,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: NVE simulation: will use the initial temperature of 398.997 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: @@ -302431,6 +302499,12 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: NVE simulation: will use the initial temperature of 398.997 K for +81: determining the Verlet buffer size +81: 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -302438,10 +302512,10 @@ 81: 81: 81: -81: 81: There were 4 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302456,9 +302530,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.008 99.2 +81: Time: 0.014 0.014 99.4 81: (ns/day) (hour/ns) -81: Performance: 195.135 0.123 +81: Performance: 103.056 0.233 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302477,12 +302551,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: NVE simulation: will use the initial temperature of 398.997 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: @@ -302492,16 +302560,22 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: NVE simulation: will use the initial temperature of 398.997 K for +81: determining the Verlet buffer size +81: +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: 81: There were 4 NOTEs -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302516,9 +302590,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.040 99.9 +81: Time: 0.017 0.017 99.6 81: (ns/day) (hour/ns) -81: Performance: 36.458 0.658 +81: Performance: 88.527 0.271 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302545,24 +302619,24 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 81: +81: There were 4 NOTEs 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302577,9 +302651,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.4 +81: Time: 1.003 1.003 100.0 81: (ns/day) (hour/ns) -81: Performance: 148.832 0.161 +81: Performance: 1.465 16.387 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -302606,6 +302680,14 @@ 81: determining the Verlet buffer size 81: 81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 4 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -302614,16 +302696,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302638,9 +302712,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.2 +81: Time: 1.263 1.263 100.0 81: (ns/day) (hour/ns) -81: Performance: 103.871 0.231 +81: Performance: 1.163 20.633 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -302667,6 +302741,14 @@ 81: determining the Verlet buffer size 81: 81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 4 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -302675,16 +302757,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -302699,12 +302773,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 98.4 +81: Time: 1.363 1.364 100.0 81: (ns/day) (hour/ns) -81: Performance: 110.336 0.218 +81: Performance: 1.077 22.279 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2267 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (7125 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -302724,12 +302798,6 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -302738,10 +302806,16 @@ 81: 81: There were 3 NOTEs 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -302757,9 +302831,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.6 +81: Time: 0.446 0.446 100.0 81: (ns/day) (hour/ns) -81: Performance: 96.713 0.248 +81: Performance: 3.293 7.288 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302786,16 +302860,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -302811,9 +302885,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.5 +81: Time: 0.431 0.431 100.0 81: (ns/day) (hour/ns) -81: Performance: 146.433 0.164 +81: Performance: 3.411 7.036 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302832,9 +302906,9 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 81: @@ -302842,14 +302916,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -302859,7 +302933,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -302875,9 +302949,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.4 +81: Time: 0.014 0.014 99.4 81: (ns/day) (hour/ns) -81: Performance: 142.590 0.168 +81: Performance: 102.606 0.234 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302897,7 +302971,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: @@ -302906,6 +302979,7 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -302924,7 +302998,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -302940,9 +303014,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.5 +81: Time: 0.055 0.055 99.9 81: (ns/day) (hour/ns) -81: Performance: 114.187 0.210 +81: Performance: 26.603 0.902 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -302966,20 +303040,12 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -302989,7 +303055,15 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303005,9 +303079,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.010 99.4 +81: Time: 0.027 0.027 99.7 81: (ns/day) (hour/ns) -81: Performance: 154.424 0.155 +81: Performance: 54.793 0.438 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -303027,7 +303101,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: @@ -303036,6 +303109,7 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -303043,8 +303117,6 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -303054,7 +303126,9 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303070,12 +303144,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.5 +81: Time: 0.024 0.024 99.7 81: (ns/day) (hour/ns) -81: Performance: 124.361 0.193 +81: Performance: 60.103 0.399 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2443 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3437 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -303104,15 +303178,15 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -81: You are using a plain Coulomb cut-off, which might p -81: roduce artifacts. +81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: -81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303128,9 +303202,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.3 +81: Time: 0.014 0.015 99.5 81: (ns/day) (hour/ns) -81: Performance: 168.978 0.142 +81: Performance: 101.219 0.237 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303166,7 +303240,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303182,9 +303256,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.3 +81: Time: 0.011 0.011 99.4 81: (ns/day) (hour/ns) -81: Performance: 140.464 0.171 +81: Performance: 136.550 0.176 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303213,8 +303287,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -303222,7 +303294,9 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303237,13 +303311,10 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 46 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 98.7 +81: Time: 0.022 0.022 99.6 81: (ns/day) (hour/ns) -81: Performance: 123.876 0.194 +81: Performance: 65.811 0.365 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303267,22 +303338,22 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303298,9 +303369,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.7 +81: Time: 0.016 0.017 99.5 81: (ns/day) (hour/ns) -81: Performance: 81.630 0.294 +81: Performance: 88.976 0.270 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -303322,6 +303393,14 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -303331,15 +303410,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303355,9 +303426,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.5 +81: Time: 0.016 0.017 99.3 81: (ns/day) (hour/ns) -81: Performance: 112.549 0.213 +81: Performance: 88.704 0.271 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -303379,6 +303450,14 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -303387,16 +303466,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303410,14 +303481,14 @@ 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1997 ms) 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.5 +81: Time: 0.014 0.014 99.3 81: (ns/day) (hour/ns) -81: Performance: 122.609 0.196 +81: Performance: 105.401 0.228 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2245 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -303435,7 +303506,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: @@ -303443,18 +303513,19 @@ 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: 81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303470,9 +303541,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.4 +81: Time: 0.070 0.070 99.9 81: (ns/day) (hour/ns) -81: Performance: 138.858 0.173 +81: Performance: 20.879 1.149 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303489,7 +303560,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: @@ -303498,6 +303568,7 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -303505,10 +303576,10 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303524,9 +303595,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 99.7 +81: Time: 0.016 0.016 99.7 81: (ns/day) (hour/ns) -81: Performance: 74.980 0.320 +81: Performance: 89.967 0.267 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303555,16 +303626,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303580,9 +303651,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.5 +81: Time: 0.011 0.011 99.5 81: (ns/day) (hour/ns) -81: Performance: 113.578 0.211 +81: Performance: 130.469 0.184 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303602,7 +303673,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: @@ -303612,16 +303682,17 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303637,9 +303708,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.3 +81: Time: 0.031 0.031 99.8 81: (ns/day) (hour/ns) -81: Performance: 177.687 0.135 +81: Performance: 48.004 0.500 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -303659,9 +303730,9 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 81: @@ -303669,6 +303740,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -303677,8 +303749,7 @@ 81: 81: 81: There were 3 NOTEs -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303694,9 +303765,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.1 +81: Time: 0.271 0.271 100.0 81: (ns/day) (hour/ns) -81: Performance: 118.455 0.203 +81: Performance: 5.417 4.431 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -303716,26 +303787,26 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: 81: There were 3 NOTEs -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303749,15 +303820,15 @@ 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2564 ms) -81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.4 +81: Time: 0.020 0.020 99.7 81: (ns/day) (hour/ns) -81: Performance: 135.353 0.177 +81: Performance: 73.454 0.327 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2541 ms) +81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303784,8 +303855,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -303793,7 +303862,9 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303809,9 +303880,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.4 +81: Time: 0.015 0.015 99.7 81: (ns/day) (hour/ns) -81: Performance: 167.448 0.143 +81: Performance: 98.784 0.243 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303838,16 +303909,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303863,9 +303934,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.007 99.2 +81: Time: 0.013 0.013 99.6 81: (ns/day) (hour/ns) -81: Performance: 224.634 0.107 +81: Performance: 111.743 0.215 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303886,17 +303957,8 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -81: You are using a plain Coulomb cut-off, which might p -81: roduce artifacts. +81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: @@ -303910,8 +303972,17 @@ 81: 81: 81: There were 4 NOTEs +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303927,9 +303998,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.6 +81: Time: 0.038 0.038 99.8 81: (ns/day) (hour/ns) -81: Performance: 104.152 0.230 +81: Performance: 38.634 0.621 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303951,22 +304022,12 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -303976,7 +304037,17 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -303992,9 +304063,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.129 0.129 100.0 +81: Time: 0.026 0.026 99.6 81: (ns/day) (hour/ns) -81: Performance: 11.385 2.108 +81: Performance: 57.072 0.421 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -304014,12 +304085,17 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -304036,12 +304112,7 @@ 81: 81: 81: There were 4 NOTEs -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304057,9 +304128,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.008 99.3 +81: Time: 0.071 0.071 99.9 81: (ns/day) (hour/ns) -81: Performance: 195.556 0.123 +81: Performance: 20.643 1.163 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -304106,7 +304177,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304118,16 +304189,16 @@ 81: 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2431 ms) 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.142 0.142 100.0 +81: Time: 0.135 0.135 100.0 81: (ns/day) (hour/ns) -81: Performance: 10.366 2.315 +81: Performance: 10.847 2.213 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2586 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -304149,22 +304220,22 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304180,9 +304251,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.6 +81: Time: 0.054 0.054 99.9 81: (ns/day) (hour/ns) -81: Performance: 112.693 0.213 +81: Performance: 27.268 0.880 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304203,22 +304274,22 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304234,9 +304305,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 97.1 +81: Time: 0.014 0.014 99.5 81: (ns/day) (hour/ns) -81: Performance: 200.690 0.120 +81: Performance: 107.081 0.224 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304259,22 +304330,22 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304290,9 +304361,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.007 99.2 +81: Time: 0.035 0.035 99.8 81: (ns/day) (hour/ns) -81: Performance: 223.712 0.107 +81: Performance: 41.416 0.579 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304316,22 +304387,22 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: +81: +81: There were 3 NOTEs +81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304347,9 +304418,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.6 +81: Time: 0.017 0.017 99.7 81: (ns/day) (hour/ns) -81: Performance: 119.089 0.202 +81: Performance: 85.923 0.279 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -304388,7 +304459,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304404,9 +304475,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.1 +81: Time: 0.014 0.014 99.6 81: (ns/day) (hour/ns) -81: Performance: 121.953 0.197 +81: Performance: 104.931 0.229 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -304442,10 +304513,10 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304461,12 +304532,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.4 +81: Time: 0.158 0.158 99.9 81: (ns/day) (hour/ns) -81: Performance: 165.902 0.145 +81: Performance: 9.312 2.577 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2001 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2484 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -304503,7 +304574,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304519,9 +304590,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.3 +81: Time: 0.023 0.023 99.7 81: (ns/day) (hour/ns) -81: Performance: 165.336 0.145 +81: Performance: 63.738 0.377 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304540,6 +304611,14 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -304548,16 +304627,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304573,9 +304644,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.7 +81: Time: 0.013 0.013 99.4 81: (ns/day) (hour/ns) -81: Performance: 99.783 0.241 +81: Performance: 116.789 0.205 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304610,10 +304681,10 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304629,9 +304700,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.5 +81: Time: 0.037 0.037 99.8 81: (ns/day) (hour/ns) -81: Performance: 143.090 0.168 +81: Performance: 39.722 0.604 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304653,6 +304724,14 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -304662,15 +304741,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304686,9 +304757,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.5 +81: Time: 0.015 0.015 99.5 81: (ns/day) (hour/ns) -81: Performance: 112.011 0.214 +81: Performance: 99.039 0.242 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -304708,9 +304779,9 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 81: @@ -304727,7 +304798,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304743,9 +304814,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.502 0.502 100.0 +81: Time: 0.014 0.014 99.4 81: (ns/day) (hour/ns) -81: Performance: 2.923 8.210 +81: Performance: 104.934 0.229 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -304775,16 +304846,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: -81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -304800,13 +304871,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.904 0.904 100.0 +81: Time: 0.018 0.018 99.6 81: (ns/day) (hour/ns) -81: Performance: 1.624 14.774 +81: Performance: 83.149 0.289 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3378 ms) -81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304817,12 +304886,16 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2294 ms) +81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -304830,8 +304903,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -81: 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm @@ -304844,10 +304915,10 @@ 81: 81: 81: -81: 81: There were 4 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -304862,9 +304933,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.037 0.037 99.8 81: (ns/day) (hour/ns) -81: Performance: 106.723 0.225 +81: Performance: 39.516 0.607 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304888,24 +304959,24 @@ 81: determining the Verlet buffer size 81: 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: There were 4 NOTEs -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -81: 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 4 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -304920,9 +304991,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.015 0.015 99.6 81: (ns/day) (hour/ns) -81: Performance: 127.356 0.188 +81: Performance: 99.180 0.242 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304973,7 +305044,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -304988,9 +305059,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.014 0.014 99.6 81: (ns/day) (hour/ns) -81: Performance: 127.099 0.189 +81: Performance: 107.624 0.223 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305010,12 +305081,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -81: NVE simulation: will use the initial temperature of 398.997 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: @@ -305024,6 +305089,12 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +81: NVE simulation: will use the initial temperature of 398.997 K for +81: determining the Verlet buffer size +81: 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -305042,7 +305113,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -305057,9 +305128,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.023 0.023 99.7 81: (ns/day) (hour/ns) -81: Performance: 89.877 0.267 +81: Performance: 64.235 0.374 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -305086,9 +305157,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -81: -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -305104,6 +305172,9 @@ 81: 81: 81: There were 5 NOTEs +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +81: 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm @@ -305111,7 +305182,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -305126,9 +305197,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 2.024 2.024 100.0 81: (ns/day) (hour/ns) -81: Performance: 107.468 0.223 +81: Performance: 0.726 33.072 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -305180,7 +305251,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -305195,12 +305266,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.8 +81: Time: 0.498 0.499 100.0 81: (ns/day) (hour/ns) -81: Performance: 43.972 0.546 +81: Performance: 2.946 8.146 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2378 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (4992 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -305233,16 +305304,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -305257,9 +305328,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 99.8 +81: Time: 0.102 0.102 99.9 81: (ns/day) (hour/ns) -81: Performance: 72.032 0.333 +81: Performance: 14.339 1.674 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305291,16 +305362,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -305315,9 +305386,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.018 0.018 99.7 81: (ns/day) (hour/ns) -81: Performance: 99.144 0.242 +81: Performance: 80.315 0.299 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305338,29 +305409,29 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: NVE simulation: will use the initial temperature of 398.997 K for 81: determining the Verlet buffer size 81: +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data 81: 81: There were 4 NOTEs -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -305375,9 +305446,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.016 0.016 99.6 81: (ns/day) (hour/ns) -81: Performance: 105.725 0.227 +81: Performance: 94.190 0.255 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305397,12 +305468,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -81: NVE simulation: will use the initial temperature of 398.997 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: @@ -305411,6 +305476,12 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +81: NVE simulation: will use the initial temperature of 398.997 K for +81: determining the Verlet buffer size +81: 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -305418,10 +305489,10 @@ 81: 81: 81: -81: There were 4 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: There were 4 NOTEs +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -305436,9 +305507,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.020 0.020 99.7 81: (ns/day) (hour/ns) -81: Performance: 80.185 0.299 +81: Performance: 72.029 0.333 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -305458,12 +305529,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -81: NVE simulation: will use the initial temperature of 398.997 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: @@ -305472,6 +305537,12 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +81: NVE simulation: will use the initial temperature of 398.997 K for +81: determining the Verlet buffer size +81: 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -305479,10 +305550,10 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -305497,9 +305568,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.022 98.9 +81: Time: 0.024 0.024 99.7 81: (ns/day) (hour/ns) -81: Performance: 68.082 0.353 +81: Performance: 60.542 0.396 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -305519,12 +305590,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -81: NVE simulation: will use the initial temperature of 398.997 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 81: @@ -305533,6 +305598,12 @@ 81: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +81: NVE simulation: will use the initial temperature of 398.997 K for +81: determining the Verlet buffer size +81: 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -305540,10 +305611,10 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -305554,16 +305625,16 @@ 81: 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2359 ms) 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.9 +81: Time: 0.021 0.021 99.7 81: (ns/day) (hour/ns) -81: Performance: 54.998 0.436 +81: Performance: 69.793 0.344 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2363 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -305591,6 +305662,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -305598,9 +305671,7 @@ 81: 81: 81: There were 3 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -305616,9 +305687,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.028 0.028 99.5 +81: Time: 0.038 0.039 99.8 81: (ns/day) (hour/ns) -81: Performance: 52.238 0.459 +81: Performance: 38.143 0.629 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305643,18 +305714,18 @@ 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: 81: There were 3 NOTEs -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -305670,9 +305741,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.022 0.022 99.6 81: (ns/day) (hour/ns) -81: Performance: 82.505 0.291 +81: Performance: 65.702 0.365 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305691,7 +305762,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: @@ -305701,14 +305771,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -305718,7 +305789,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -305734,9 +305805,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.7 +81: Time: 0.017 0.017 99.4 81: (ns/day) (hour/ns) -81: Performance: 106.636 0.225 +81: Performance: 85.608 0.280 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305783,7 +305854,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -305799,9 +305870,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.019 0.019 99.8 +81: Time: 0.022 0.022 99.7 81: (ns/day) (hour/ns) -81: Performance: 77.070 0.311 +81: Performance: 67.470 0.356 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -305831,14 +305902,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -305848,7 +305919,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -305864,9 +305935,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.7 +81: Time: 0.056 0.056 99.9 81: (ns/day) (hour/ns) -81: Performance: 80.537 0.298 +81: Performance: 26.249 0.914 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -305886,7 +305957,6 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: @@ -305896,14 +305966,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -305913,7 +305984,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -305929,12 +306000,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.7 +81: Time: 0.033 0.033 99.8 81: (ns/day) (hour/ns) -81: Performance: 93.623 0.256 +81: Performance: 44.520 0.539 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2538 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2491 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -305962,16 +306033,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -305987,9 +306058,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.8 +81: Time: 0.065 0.065 99.9 81: (ns/day) (hour/ns) -81: Performance: 68.863 0.349 +81: Performance: 22.691 1.058 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306016,6 +306087,8 @@ 81: 81: 81: +81: There were 3 NOTEs +81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm @@ -306023,9 +306096,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -306041,9 +306112,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.020 0.021 99.6 81: (ns/day) (hour/ns) -81: Performance: 115.831 0.207 +81: Performance: 71.389 0.336 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306056,8 +306127,8 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: @@ -306066,22 +306137,22 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -306097,9 +306168,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.8 +81: Time: 0.025 0.025 99.7 81: (ns/day) (hour/ns) -81: Performance: 85.775 0.280 +81: Performance: 59.741 0.402 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306113,8 +306184,8 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: @@ -306123,22 +306194,22 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -81: -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: 81: There were 3 NOTEs +81: +81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -306154,9 +306225,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.8 +81: Time: 0.026 0.026 99.7 81: (ns/day) (hour/ns) -81: Performance: 85.919 0.279 +81: Performance: 55.582 0.432 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -306176,9 +306247,9 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 81: @@ -306195,7 +306266,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -306211,9 +306282,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.019 0.019 99.8 +81: Time: 1.534 1.534 100.0 81: (ns/day) (hour/ns) -81: Performance: 76.238 0.315 +81: Performance: 0.957 25.068 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -306233,9 +306304,9 @@ 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 81: @@ -306243,16 +306314,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 81: @@ -306268,18 +306339,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.019 0.019 99.8 +81: Time: 1.239 1.239 100.0 81: (ns/day) (hour/ns) -81: Performance: 77.976 0.308 +81: Performance: 1.186 20.239 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2135 ms) -81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (31505 ms total) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (5402 ms) +81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (43152 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 13 tests from 1 test suite ran. (31564 ms total) +81: [==========] 13 tests from 1 test suite ran. (43250 ms total) 81: [ PASSED ] 13 tests. -81/89 Test #81: MdrunCoordinationConstraintsTests1Rank ....... Passed 32.17 sec +81/89 Test #81: MdrunCoordinationConstraintsTests1Rank ....... Passed 43.79 sec test 82 Start 82: MdrunCoordinationConstraintsTests2Ranks @@ -306315,22 +306386,22 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306347,18 +306418,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. +82: Average load imbalance: 0.3%. 82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.5 +82: Time: 1.863 0.932 200.0 82: (ns/day) (hour/ns) -82: Performance: 105.090 0.228 +82: Performance: 1.576 15.226 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306377,21 +306448,13 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 398.997 K for 82: determining the Verlet buffer size 82: 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. @@ -306399,7 +306462,15 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306416,23 +306487,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 55 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.8 +82: Time: 0.034 0.017 198.8 82: (ns/day) (hour/ns) -82: Performance: 106.107 0.226 +82: Performance: 85.092 0.282 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306450,21 +306521,13 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: NVE simulation: will use the initial temperature of 398.997 K for 82: determining the Verlet buffer size 82: 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. @@ -306480,7 +306543,15 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306497,23 +306568,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Average load imbalance: 1.7%. +82: The balanceable part of the MD step is 42%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 61 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.057 0.031 186.4 +82: Time: 0.026 0.013 198.1 82: (ns/day) (hour/ns) -82: Performance: 48.092 0.499 +82: Performance: 110.819 0.217 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306539,19 +306610,11 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -82: -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). @@ -306562,7 +306625,15 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306573,26 +306644,26 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: 82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.044 0.022 199.3 +82: Time: 0.034 0.017 198.6 82: (ns/day) (hour/ns) -82: Performance: 66.246 0.362 +82: Performance: 85.762 0.280 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -306627,14 +306698,14 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -306644,7 +306715,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306655,26 +306726,26 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. +82: Average load imbalance: 1.4%. 82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: 82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.049 0.025 199.3 +82: Time: 0.032 0.016 198.6 82: (ns/day) (hour/ns) -82: Performance: 59.305 0.405 +82: Performance: 90.099 0.266 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -306709,12 +306780,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: +82: 82: This run will generate roughly 0 Mb of data 82: 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -306726,7 +306797,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306737,28 +306808,30 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 6.0%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.6%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.8%. +82: The balanceable part of the MD step is 39%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: 82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.3 +82: Time: 0.036 0.018 198.8 82: (ns/day) (hour/ns) -82: Performance: 64.328 0.373 +82: Performance: 81.699 0.294 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3357 ms) +82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306769,14 +306842,14 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2290 ms) -82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: Generated 330891 of the 330891 non-bonded parameter combinations 82: Generating 1-4 interactions: fudge = 0.5 82: 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -306784,24 +306857,22 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: -82: There were 4 NOTEs -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306818,18 +306889,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.1%. -82: The balanceable part of the MD step is 16%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 1.3%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 41 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.029 199.4 +82: Time: 0.035 0.018 198.6 82: (ns/day) (hour/ns) -82: Performance: 49.923 0.481 +82: Performance: 82.469 0.291 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306861,16 +306932,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306887,27 +306958,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 11%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. -82: +82: Average load imbalance: 0.4%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: -82: NOTE: 28 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you mighOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 t want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 33 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.015 198.8 +82: Time: 0.029 0.014 198.3 82: (ns/day) (hour/ns) -82: Performance: 100.647 0.238 +82: Performance: 101.497 0.236 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306923,6 +306990,8 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -306930,7 +306999,11 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: 82: 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 82: @@ -306938,16 +307011,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: 82: This run will generate roughly 0 Mb of data 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306964,23 +307031,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.016 198.8 +82: Time: 0.030 0.015 198.5 82: (ns/day) (hour/ns) -82: Performance: 94.472 0.254 +82: Performance: 98.189 0.244 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307012,16 +307079,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307034,24 +307101,24 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: 82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 199.0 +82: Time: 0.037 0.019 198.7 82: (ns/day) (hour/ns) -82: Performance: 86.137 0.279 +82: Performance: 78.885 0.304 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: @@ -307080,22 +307147,22 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -82: -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: +82: +82: There were 4 NOTEs +82: +82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307112,19 +307179,20 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.9%. -82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. +82: Average load imbalance: 1.3%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 198.4 +82: Time: 0.070 0.035 199.3 82: (ns/day) (hour/ns) -82: Performance: 138.029 0.174 +82: Performance: 41.980 0.572 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: @@ -307138,7 +307206,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Generated 330891 of the 330891 non-bonded parameter combinations 82: Generating 1-4 interactions: fudge = 0.5 82: @@ -307152,14 +307219,6 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: -82: There were 4 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -307169,7 +307228,15 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307186,23 +307253,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. +82: Average load imbalance: 0.5%. 82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: -82: NOTE: 54 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.015 198.7 +82: Time: 0.136 0.068 199.6 82: (ns/day) (hour/ns) -82: Performance: 95.658 0.251 +82: Performance: 21.506 1.116 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1959 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2286 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -307235,16 +307302,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307261,18 +307328,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 0.1%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.0%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.033 0.017 198.9 +82: Time: 0.042 0.021 198.9 82: (ns/day) (hour/ns) -82: Performance: 87.882 0.273 +82: Performance: 70.330 0.341 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307298,22 +307365,22 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: -82: This run will generate roughly 0 Mb of data 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307330,23 +307397,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.6%. -82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 0.3%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 197.6 +82: Time: 0.024 0.012 197.8 82: (ns/day) (hour/ns) -82: Performance: 138.554 0.173 +82: Performance: 123.239 0.195 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307383,10 +307450,10 @@ 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307403,23 +307470,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 34%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 2.6%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: 43 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.023 0.012 191.9 +82: Time: 0.021 0.011 198.1 82: (ns/day) (hour/ns) -82: Performance: 121.337 0.198 +82: Performance: 136.298 0.176 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 eriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307445,22 +307512,22 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307471,26 +307538,26 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.2%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 28%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.023 0.011 198.1 +82: Time: 0.029 0.015 193.6 82: (ns/day) (hour/ns) -82: Performance: 128.462 0.187 +82: Performance: 99.120 0.242 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: @@ -307525,16 +307592,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307545,28 +307612,28 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 0.3%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 198.9 +82: Time: 0.028 0.014 198.7 82: (ns/day) (hour/ns) -82: Performance: 98.091 0.245 +82: Performance: 104.775 0.229 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307584,12 +307651,6 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -82: NVE simulation: will use the initial temperature of 398.997 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: @@ -307597,18 +307658,24 @@ 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 27.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +82: NVE simulation: will use the initial temperature of 398.997 K for +82: determining the Verlet buffer size +82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307625,23 +307692,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.3%. -82: The Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 22%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 198.1 +82: Time: 0.042 0.021 198.7 82: (ns/day) (hour/ns) -82: Performance: 159.096 0.151 +82: Performance: 70.142 0.342 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2345 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2249 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -307653,8 +307720,8 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 330891 of the 330891 non-bonded parameter combinations 82: Generating 1-4 interactions: fudge = 0.5 +82: Generated 330891 of the 330891 non-bonded parameter combinations 82: 82: Generated 330891 of the 330891 1-4 parameter combinations 82: @@ -307678,7 +307745,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -307694,9 +307761,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.023 0.012 198.5 +82: Time: 0.030 0.015 198.5 82: (ns/day) (hour/ns) -82: Performance: 124.701 0.192 +82: Performance: 96.640 0.248 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307715,6 +307782,14 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: +82: +82: There were 3 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -307723,16 +307798,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -307746,16 +307813,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 198.9 +82: Time: 0.028 0.014 198.6 82: (ns/day) (hour/ns) -82: Performance: 97.667 0.246 +82: Performance: 102.440 0.234 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307781,14 +307848,14 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307798,7 +307865,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -307810,18 +307877,18 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 198.6 +82: Time: 0.028 0.014 198.7 82: (ns/day) (hour/ns) -82: Performance: 122.490 0.196 +82: Performance: 104.314 0.230 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307838,15 +307905,9 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -307854,8 +307915,6 @@ 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307865,7 +307924,15 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -307881,9 +307948,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.8 +82: Time: 0.029 0.015 198.3 82: (ns/day) (hour/ns) -82: Performance: 102.690 0.234 +82: Performance: 100.389 0.239 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -307897,8 +307966,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Generated 330891 of the 330891 non-bonded parameter combinations 82: Generating 1-4 interactions: fudge = 0.5 82: @@ -307915,8 +307982,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr -82: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +82: This run will generate roughly 0 Mb of data +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: @@ -307931,8 +307999,7 @@ 82: 82: 82: There were 4 NOTEs -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -307948,9 +308015,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.146 0.073 199.7 +82: Time: 0.187 0.094 199.7 82: (ns/day) (hour/ns) -82: Performance: 20.112 1.193 +82: Performance: 15.672 1.531 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -307964,8 +308033,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Generated 330891 of the 330891 non-bonded parameter combinations 82: Generating 1-4 interactions: fudge = 0.5 82: @@ -307976,20 +308043,12 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307999,7 +308058,15 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308014,15 +308081,15 @@ 82: 82: Writing final coordinates. 82: -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Core t (s) Wall t (s) (%) -82: Time: 0.039 0.019 199.1 +82: Time: 0.044 0.022 199.0 82: (ns/day) (hour/ns) -82: Performance: 75.953 0.316 +82: Performance: 66.572 0.361 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2325 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2343 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -308040,9 +308107,9 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 82: @@ -308050,16 +308117,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308075,9 +308142,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.5 +82: Time: 0.040 0.020 198.7 82: (ns/day) (hour/ns) -82: Performance: 111.984 0.214 +82: Performance: 73.630 0.326 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308096,6 +308163,14 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: +82: +82: There were 3 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -308104,16 +308179,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308129,14 +308196,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 198.5 +82: Time: 0.022 0.011 197.6 82: (ns/day) (hour/ns) -82: Performance: 106.043 0.226 +82: Performance: 132.633 0.181 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308171,7 +308238,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308187,12 +308254,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.010 198.1 +82: Time: 0.021 0.011 197.7 82: (ns/day) (hour/ns) -82: Performance: 140.722 0.171 +82: Performance: 136.987 0.175 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308203,9 +308272,7 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 330891 of the 330891 non-bonded parameter combinations +82: Generated 330891 of the 330891 non-bonded parameter combinations 82: Generating 1-4 interactions: fudge = 0.5 82: 82: Generated 330891 of the 330891 1-4 parameter combinations @@ -308227,10 +308294,10 @@ 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308242,15 +308309,15 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.6 +82: Time: 0.035 0.018 198.3 82: (ns/day) (hour/ns) -82: Performance: 103.887 0.231 +82: Performance: 83.179 0.289 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: @@ -308278,18 +308345,18 @@ 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308305,9 +308372,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 198.8 +82: Time: 0.036 0.018 198.6 82: (ns/day) (hour/ns) -82: Performance: 80.442 0.298 +82: Performance: 80.632 0.298 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -308345,10 +308412,10 @@ 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308363,18 +308430,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 16 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.052 0.026 199.2 +82: Time: 0.032 0.016 198.0 82: (ns/day) (hour/ns) -82: Performance: 55.910 0.429 +82: Performance: 91.597 0.262 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1989 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2258 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -308400,18 +308464,18 @@ 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308427,9 +308491,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.018 198.9 +82: Time: 0.040 0.020 198.8 82: (ns/day) (hour/ns) -82: Performance: 82.961 0.289 +82: Performance: 72.212 0.332 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308456,16 +308520,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308480,19 +308544,15 @@ 82: 82: Writing final coordinates. 82: -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 NOTE: 1 % of the run time was spent in domain decomposition, -82: 11 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.037 0.018 198.8 +82: Time: 0.027 0.013 198.2 82: (ns/day) (hour/ns) -82: Performance: 79.912 0.300 +82: Performance: 109.059 0.220 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308527,7 +308587,7 @@ 82: There were 3 NOTEs 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308543,14 +308603,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 197.6 -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Time: 0.022 0.011 197.8 82: (ns/day) (hour/ns) -82: Performance: 156.014 0.154 +82: Performance: 131.523 0.182 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 eriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308567,7 +308627,6 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: @@ -308576,6 +308635,7 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -308583,10 +308643,10 @@ 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308598,15 +308658,15 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.016 195.0 +82: Time: 0.026 0.013 198.1 82: (ns/day) (hour/ns) -82: Performance: 93.594 0.256 +82: Performance: 110.881 0.216 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: @@ -308626,7 +308686,6 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: @@ -308637,6 +308696,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -308645,7 +308705,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308661,9 +308721,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.041 0.020 198.8 +82: Time: 0.035 0.018 198.6 82: (ns/day) (hour/ns) -82: Performance: 71.894 0.334 +82: Performance: 83.415 0.288 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -308695,16 +308755,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308719,19 +308779,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 39 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you mighOpened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_Pt want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.016 196.0 +82: Time: 0.036 0.018 198.4 82: (ns/day) (hour/ns) -82: Performance: 94.329 0.254 -82: eriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Performance: 81.849 0.293 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2360 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2197 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -308759,16 +308815,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308784,9 +308840,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.039 0.020 199.0 +82: Time: 2.118 1.059 200.0 82: (ns/day) (hour/ns) -82: Performance: 74.218 0.323 +82: Performance: 1.387 17.302 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308813,16 +308869,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: +82: This run will generate roughly 0 Mb of data +82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308840,9 +308896,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.013 198.6 +82: Time: 0.359 0.179 199.9 82: (ns/day) (hour/ns) -82: Performance: 109.999 0.218 +82: Performance: 8.187 2.931 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308888,7 +308944,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308904,14 +308960,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.5 +82: Time: 0.029 0.014 198.7 82: (ns/day) (hour/ns) -82: Performance: 105.817 0.227 -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Performance: 101.394 0.237 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308944,8 +309000,6 @@ 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -308955,7 +309009,9 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -308967,15 +309023,15 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.016 198.9 +82: Time: 0.033 0.017 198.8 82: (ns/day) (hour/ns) -82: Performance: 93.733 0.256 +82: Performance: 87.450 0.274 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -308997,6 +309053,8 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. @@ -309013,8 +309071,6 @@ 82: 82: There were 4 NOTEs 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm @@ -309022,7 +309078,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309034,15 +309090,15 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.037 0.018 198.9 +82: Time: 0.038 0.019 199.3 82: (ns/day) (hour/ns) -82: Performance: 79.527 0.302 +82: Performance: 77.181 0.311 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -309072,14 +309128,14 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -309089,7 +309145,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309105,14 +309161,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.045 0.022 199.1 +82: Time: 0.036 0.018 198.9 +82: (ns/day) (hour/ns) +82: Performance: 81.907 0.293 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: (ns/day) (hour/ns) -82: Performance: 65.590 0.366 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2660 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3644 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -309134,22 +309190,22 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309164,14 +309220,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 25 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.5 +82: Time: 0.033 0.017 198.7 82: (ns/day) (hour/ns) -82: Performance: 113.469 0.212 +82: Performance: 88.535 0.271 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309192,11 +309244,6 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -82: -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. @@ -309204,10 +309251,15 @@ 82: 82: 82: There were 3 NOTEs +82: +82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309223,14 +309275,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Time: 0.025 0.013 198.4 +82: Time: 0.032 0.016 199.0 82: (ns/day) (hour/ns) -82: Performance: 115.823 0.207 +82: Performance: 92.114 0.261 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309248,6 +309300,14 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: +82: +82: There were 3 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -309256,16 +309316,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309277,18 +309329,18 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.022 0.011 198.0 +82: Time: 0.019 0.010 198.2 82: (ns/day) (hour/ns) -82: Performance: 130.511 0.184 +82: Performance: 153.438 0.156 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309307,14 +309359,6 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -309323,8 +309367,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309340,9 +309392,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 198.9 +82: Time: 0.075 0.038 199.4 82: (ns/day) (hour/ns) -82: Performance: 80.312 0.299 +82: Performance: 38.826 0.618 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: @@ -309364,9 +309416,9 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 82: @@ -309383,7 +309435,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309395,15 +309447,13 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.019 197.6 +82: Time: 0.034 0.017 199.0 82: (ns/day) (hour/ns) -82: Performance: 77.238 0.311 +82: Performance: 86.862 0.276 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: @@ -309417,6 +309467,8 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Generated 330891 of the 330891 non-bonded parameter combinations 82: Generating 1-4 interactions: fudge = 0.5 82: @@ -309429,6 +309481,12 @@ 82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. @@ -309436,13 +309494,7 @@ 82: 82: 82: There were 3 NOTEs -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309456,16 +309508,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: 82: Core t (s) Wall t (s) (%) 82: Time: 0.031 0.016 198.7 82: (ns/day) (hour/ns) -82: Performance: 93.340 0.257 +82: Performance: 93.732 0.256 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2334 ms) +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2170 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -309487,22 +309539,22 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: -82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309518,9 +309570,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.249 0.125 199.8 +82: Time: 0.038 0.019 198.8 82: (ns/day) (hour/ns) -82: Performance: 11.773 2.038 +82: Performance: 76.522 0.314 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309547,16 +309599,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309570,16 +309622,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 198.3 +82: Time: 0.027 0.013 198.2 82: (ns/day) (hour/ns) -82: Performance: 142.810 0.168 +82: Performance: 108.980 0.220 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309599,22 +309651,22 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309626,18 +309678,18 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 +82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 198.3 +82: Time: 0.028 0.014 198.8 82: (ns/day) (hour/ns) -82: Performance: 136.714 0.176 +82: Performance: 105.052 0.228 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309654,7 +309706,6 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: @@ -309664,16 +309715,17 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 27.00 +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309685,15 +309737,15 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.015 198.6 +82: Time: 0.034 0.017 198.6 82: (ns/day) (hour/ns) -82: Performance: 100.767 0.238 +82: Performance: 85.666 0.280 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -309713,9 +309765,9 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 82: @@ -309723,16 +309775,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309744,19 +309796,15 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: 82: Writing final coordinates. 82: -82: NOTE: 26 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 198.6 +82: Time: 0.037 0.019 198.9 82: (ns/day) (hour/ns) -82: Performance: 95.673 0.251 +82: Performance: 78.853 0.304 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -309792,10 +309840,10 @@ 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -309808,17 +309856,17 @@ 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.6 +82: Time: 0.040 0.020 198.4 82: (ns/day) (hour/ns) -82: Performance: 104.513 0.230 -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Performance: 72.773 0.330 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2454 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2244 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -309836,12 +309884,6 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -82: NVE simulation: will use the initial temperature of 398.997 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: @@ -309850,6 +309892,11 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 27.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +82: NVE simulation: will use the initial temperature of 398.997 K for +82: determining the Verlet buffer size 82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -309857,10 +309904,11 @@ 82: You might want to consider using PME electrostatics. 82: 82: -82: This run will generate roughly 0 Mb of data 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -309877,15 +309925,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 63%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 0.2%. +82: The balanceable part of the MD step is 60%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 196.9 +82: Time: 0.045 0.023 198.4 82: (ns/day) (hour/ns) -82: Performance: 109.981 0.218 +82: Performance: 64.476 0.372 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309915,18 +309963,18 @@ 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm 82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: 82: There were 4 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -309943,20 +309991,20 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 17%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: Average load imbalance: 0.6%. +82: The balanceable part of the MD step is 61%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.025 191.8 +82: Time: 0.045 0.023 198.2 82: (ns/day) (hour/ns) -82: Performance: 59.429 0.404 +82: Performance: 64.901 0.370 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309972,6 +310020,8 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -309985,8 +310035,6 @@ 82: 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm @@ -310004,7 +310052,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -310021,19 +310069,17 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 54%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 1.7%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.032 0.016 196.1 +82: Time: 0.218 0.110 198.7 82: (ns/day) (hour/ns) -82: Performance: 90.998 0.264 +82: Performance: 13.411 1.790 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310045,12 +310091,16 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 330891 of the 330891 non-bonded parameter combinations +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 330891 of the 330891 non-bonded parameter combinations 82: Generating 1-4 interactions: fudge = 0.5 82: 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -310058,22 +310108,12 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -310083,7 +310123,15 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -310094,23 +310142,23 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 197.1 +82: Time: 0.052 0.026 198.8 82: (ns/day) (hour/ns) -82: Performance: 105.623 0.227 -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Performance: 55.633 0.431 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: @@ -310137,6 +310185,16 @@ 82: determining the Verlet buffer size 82: 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. @@ -310152,17 +310210,7 @@ 82: 82: 82: There were 5 NOTEs -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -310179,15 +310227,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 13%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.2%. +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 197.4 +82: Time: 0.067 0.034 198.6 82: (ns/day) (hour/ns) -82: Performance: 68.768 0.349 +82: Performance: 43.518 0.551 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -310218,19 +310266,11 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: -82: This run will generate roughly 0 Mb of data 82: 82: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: COM removal frequency is set to (5). @@ -310241,7 +310281,15 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.774 nm, buffer size 0.074 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -310258,20 +310306,20 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.025 138.8 +82: Time: 0.094 0.047 199.0 82: (ns/day) (hour/ns) -82: Performance: 58.862 0.408 +82: Performance: 30.973 0.775 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2096 ms) +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2337 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -310304,16 +310352,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -310330,15 +310378,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 61%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 0.2%. +82: The balanceable part of the MD step is 36%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.039 0.020 198.3 +82: Time: 0.057 0.029 198.3 82: (ns/day) (hour/ns) -82: Performance: 74.743 0.321 +82: Performance: 51.218 0.469 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310362,6 +310410,14 @@ 82: determining the Verlet buffer size 82: 82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: +82: +82: There were 4 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -310370,16 +310426,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -310390,9 +310438,7 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: 82: Writing final coordinates. 82: 82: @@ -310403,16 +310449,15 @@ 82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.055 0.028 198.2 +82: Time: 0.074 0.037 198.8 82: (ns/day) (hour/ns) -82: Performance: 53.174 0.451 +82: Performance: 39.435 0.609 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -310443,16 +310488,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: -82: This run will generate roughly 0 Mb of data 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -310465,26 +310510,23 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 59%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. -82: +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: -82: NOTE: 5 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.222 0.196 113.2 +82: Time: 0.048 0.024 197.7 82: (ns/day) (hour/ns) -82: Performance: 7.489 3.205 +82: Performance: 59.990 0.400 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310509,14 +310551,6 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: -82: There were 4 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -310526,7 +310560,15 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -310537,23 +310579,23 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. -82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 57%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.041 0.021 197.5 +82: Time: 0.125 0.063 199.2 82: (ns/day) (hour/ns) -82: Performance: 70.356 0.341 +82: Performance: 23.324 1.029 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: @@ -310580,6 +310622,14 @@ 82: determining the Verlet buffer size 82: 82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: +82: +82: There were 4 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.780 nm, buffer size 0.080 nm @@ -310588,16 +310638,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -310608,26 +310650,23 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 58%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: -82: NOTE: 10 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.033 0.017 195.6 +82: Time: 0.351 0.176 199.7 82: (ns/day) (hour/ns) -82: Performance: 87.060 0.276 +82: Performance: 8.347 2.875 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: @@ -310671,7 +310710,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -310690,18 +310729,19 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.6%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 29%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 195.5 +82: Time: 0.056 0.028 198.3 82: (ns/day) (hour/ns) -82: Performance: 113.628 0.211 +82: Performance: 51.796 0.463 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2333 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2496 ms) +82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310712,7 +310752,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: Generated 330891 of the 330891 non-bonded parameter combinations 82: Generating 1-4 interactions: fudge = 0.5 82: @@ -310721,6 +310760,7 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 82: @@ -310729,7 +310769,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -310738,7 +310777,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -310754,9 +310793,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.040 0.020 197.7 +82: Time: 0.054 0.027 198.0 82: (ns/day) (hour/ns) -82: Performance: 71.760 0.334 +82: Performance: 53.599 0.448 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310789,10 +310828,10 @@ 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -310810,9 +310849,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 197.3 +82: Time: 0.055 0.028 198.3 82: (ns/day) (hour/ns) -82: Performance: 81.295 0.295 +82: Performance: 52.790 0.455 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310831,7 +310870,6 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: @@ -310840,8 +310878,7 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -310849,6 +310886,8 @@ 82: 82: 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -310858,7 +310897,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -310870,17 +310909,17 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. +82: +82: Writing final coordinates. 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -82: Writing final coordinates. -82: +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 196.1 +82: Time: 0.036 0.018 197.5 82: (ns/day) (hour/ns) -82: Performance: 115.300 0.208 +82: Performance: 80.391 0.299 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310900,6 +310939,16 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. @@ -310915,17 +310964,7 @@ 82: 82: 82: There were 4 NOTEs -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -310937,15 +310976,15 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 197.5 +82: Time: 0.100 0.050 198.9 82: (ns/day) (hour/ns) -82: Performance: 80.667 0.298 +82: Performance: 29.353 0.818 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: @@ -310992,7 +311031,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -311008,13 +311047,13 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.022 157.6 +82: Time: 0.107 0.054 199.0 82: (ns/day) (hour/ns) +82: Performance: 27.232 0.881 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Performance: 67.989 0.353 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311059,7 +311098,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -311074,15 +311113,15 @@ 82: 82: Writing final coordinates. 82: -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 196.1 +82: Core t (s) Wall t (s) (%) +82: Time: 0.052 0.026 198.3 82: (ns/day) (hour/ns) -82: Performance: 96.195 0.249 +82: Performance: 56.542 0.424 +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: eriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2228 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2439 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -311100,7 +311139,6 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: @@ -311109,8 +311147,7 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -311118,8 +311155,10 @@ 82: 82: 82: +82: This run will generate roughly 0 Mb of data +82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -311135,9 +311174,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 197.9 +82: Time: 0.049 0.025 198.1 82: (ns/day) (hour/ns) -82: Performance: 85.163 0.282 +82: Performance: 59.202 0.405 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311158,22 +311197,22 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: -82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: +82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.763 nm, buffer size 0.063 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -311185,18 +311224,18 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.019 197.2 +82: Time: 0.040 0.020 198.2 82: (ns/day) (hour/ns) -82: Performance: 75.593 0.317 +82: Performance: 72.789 0.330 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311222,16 +311261,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -311245,16 +311284,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 196.0 +82: Time: 0.041 0.021 197.4 82: (ns/day) (hour/ns) -82: Performance: 110.199 0.218 -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Performance: 71.217 0.337 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311273,6 +311312,14 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: Number of degrees of freedom in T-Coupling group System is 27.00 82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: You are using a plain Coulomb cut-off, which might produce artifacts. +82: You might want to consider using PME electrostatics. +82: +82: +82: +82: There were 3 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -311281,16 +311328,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: You are using a plain Coulomb cut-off, which might produce artifacts. -82: You might want to consider using PME electrostatics. -82: -82: -82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -311302,15 +311341,15 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.032 0.017 187.9 +82: Time: 0.037 0.019 197.1 82: (ns/day) (hour/ns) -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Performance: 85.049 0.282 +82: Performance: 77.810 0.308 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: @@ -311340,16 +311379,16 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -311361,16 +311400,16 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 197.6 +82: Time: 0.043 0.022 197.5 82: (ns/day) (hour/ns) -82: Performance: 79.859 0.301 +82: Performance: 67.892 0.354 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -311389,7 +311428,6 @@ 82: Generated 330891 of the 330891 1-4 parameter combinations 82: 82: Excluding 2 bonded neighbours molecule type 'SOL' -82: Number of degrees of freedom in T-Coupling group System is 27.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 82: @@ -311399,16 +311437,17 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 27.00 +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: You are using a plain Coulomb cut-off, which might produce artifacts. 82: You might want to consider using PME electrostatics. 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.763 to 0.878 82: @@ -311420,24 +311459,24 @@ 82: 82: starting mdrun 'spc2' 82: 16 steps, 0.0 ps. -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2233 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2223 ms) +82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (32252 ms total) +82: +82: [----------] Global test environment tear-down +82: [==========] 13 tests from 1 test suite ran. (32325 ms total) +82: [ PASSED ] 13 tests. +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.043 0.022 197.4 +82: Time: 0.068 0.034 198.5 82: (ns/day) (hour/ns) -82: Performance: 67.830 0.354 -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +82: Performance: 42.831 0.560 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (29655 ms total) -82: -82: [----------] Global test environment tear-down -82: [==========] 13 tests from 1 test suite ran. (29723 ms total) -82: [ PASSED ] 13 tests. -82/89 Test #82: MdrunCoordinationConstraintsTests2Ranks ...... Passed 30.28 sec +82/89 Test #82: MdrunCoordinationConstraintsTests2Ranks ...... Passed 32.84 sec test 83 Start 83: MdrunFEPTests @@ -311478,7 +311517,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -311492,7 +311531,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 2013175678 +83: Setting the LD random seed to 1035189247 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -311531,12 +311570,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.215 0.108 199.8 +83: Time: 0.129 0.064 199.7 83: (ns/day) (hour/ns) -83: Performance: 16.868 1.423 +83: Performance: 28.183 0.852 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (585 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (423 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -311568,7 +311607,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -311582,7 +311621,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 1874329547 +83: Setting the LD random seed to -8708 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -311620,16 +311659,12 @@ 83: 83: Writing final coordinates. 83: -83: NOTE: 12 % of the run time was spent in domain decomposition, -83: 4 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.659 0.329 199.9 +83: Time: 0.117 0.059 199.7 83: (ns/day) (hour/ns) -83: Performance: 5.507 4.358 +83: Performance: 30.843 0.778 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (738 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (227 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -311669,7 +311704,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -311683,7 +311718,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -536985667 +83: Setting the LD random seed to -537419906 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -311722,11 +311757,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.140 0.070 199.7 +83: Time: 0.089 0.045 199.6 83: (ns/day) (hour/ns) -83: Performance: 25.808 0.930 +83: Performance: 40.629 0.591 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (317 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (214 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -311765,7 +311800,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -1418076199 +83: Setting the LD random seed to -40173569 83: 83: Generated 171 of the 171 non-bonded parameter combinations 83: @@ -311810,7 +311845,7 @@ 83: There were 5 NOTEs 83: 83: There were 2 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 50, rlist from 1.004 to 1.1 83: @@ -311849,11 +311884,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.280 0.140 199.8 +83: Time: 0.108 0.054 199.5 83: (ns/day) (hour/ns) -83: Performance: 12.944 1.854 +83: Performance: 33.525 0.716 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (602 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (309 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -311893,7 +311928,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 50, rlist from 1.004 to 1.101 83: @@ -311907,7 +311942,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1744961729 +83: Setting the LD random seed to 2076933643 83: 83: Generated 190 of the 190 non-bonded parameter combinations 83: @@ -311955,11 +311990,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.175 0.088 199.8 +83: Time: 0.115 0.058 199.6 83: (ns/day) (hour/ns) -83: Performance: 20.675 1.161 +83: Performance: 31.363 0.765 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (141 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (90 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -311996,7 +312031,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -312010,7 +312045,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 100 steps, 0.1 ps. -83: Setting the LD random seed to -1103106321 +83: Setting the LD random seed to -21506343 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -312049,11 +312084,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.917 0.458 200.0 +83: Time: 0.439 0.220 199.9 83: (ns/day) (hour/ns) -83: Performance: 19.036 1.261 +83: Performance: 39.737 0.604 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (686 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (392 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -312120,7 +312155,7 @@ 83: There were 2 NOTEs 83: 83: There were 11 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -312134,7 +312169,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 2010546171 +83: Setting the LD random seed to -1620248579 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -312171,11 +312206,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.279 0.140 199.9 +83: Time: 0.169 0.085 199.8 83: (ns/day) (hour/ns) -83: Performance: 12.991 1.847 +83: Performance: 21.454 1.119 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (301 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (254 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -312248,7 +312283,7 @@ 83: There were 3 NOTEs 83: 83: There were 11 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -312262,7 +312297,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -688655233 +83: Setting the LD random seed to -4195933 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -312299,11 +312334,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.250 0.125 199.8 +83: Time: 0.161 0.081 199.8 83: (ns/day) (hour/ns) -83: Performance: 14.482 1.657 +83: Performance: 22.449 1.069 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (287 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (246 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -312330,7 +312365,7 @@ 83: There were 2 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -312344,7 +312379,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 2145250198 +83: Setting the LD random seed to 2008478048 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -312381,11 +312416,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.203 0.602 200.0 +83: Time: 0.085 0.043 199.5 83: (ns/day) (hour/ns) -83: Performance: 3.015 7.960 +83: Performance: 42.353 0.567 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (815 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (204 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -312406,7 +312441,7 @@ 83: There was 1 NOTE 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -312424,11 +312459,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.077 0.039 199.5 +83: Time: 0.036 0.018 198.9 83: (ns/day) (hour/ns) -83: Performance: 47.044 0.510 +83: Performance: 101.308 0.237 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -563185875 +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -2171667 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -312461,7 +312496,7 @@ 83: Estimate for the relative computational load of the PME mesh part: 0.88 83: 83: This run will generate roughly 0 Mb of data -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (312 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (180 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -312496,7 +312531,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -312510,7 +312545,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -687866625 +83: Setting the LD random seed to -537411597 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -312547,11 +312582,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.187 0.094 199.9 +83: Time: 0.338 0.169 199.9 83: (ns/day) (hour/ns) -83: Performance: 19.392 1.238 +83: Performance: 10.742 2.234 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (323 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (334 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -312586,7 +312621,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_sim.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -312600,7 +312635,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 519338463 +83: Setting the LD random seed to -1682022548 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -312637,17 +312672,17 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.267 0.134 199.9 +83: Time: 0.078 0.039 199.5 83: (ns/day) (hour/ns) -83: Performance: 13.573 1.768 +83: Performance: 46.145 0.520 83: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (409 ms) -83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (5530 ms total) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (196 ms) +83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (3077 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (5625 ms total) +83: [==========] 12 tests from 1 test suite ran. (3166 ms total) 83: [ PASSED ] 12 tests. -83/89 Test #83: MdrunFEPTests ................................ Passed 6.36 sec +83/89 Test #83: MdrunFEPTests ................................ Passed 3.72 sec test 84 Start 84: MdrunPullTests @@ -312673,7 +312708,7 @@ 84: 2 3 5 0.575 nm 0.600 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -312705,11 +312740,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.098 0.049 199.7 +84: Time: 1.010 0.505 200.0 84: (ns/day) (hour/ns) -84: Performance: 36.915 0.650 +84: Performance: 3.594 6.679 84: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (471 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (897 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -312726,7 +312761,7 @@ 84: 2 3 5 0.301 nm 0.400 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -312758,11 +312793,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.094 0.047 199.7 +84: Time: 2.524 1.262 200.0 84: (ns/day) (hour/ns) -84: Performance: 38.684 0.620 +84: Performance: 1.438 16.692 84: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (445 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (1679 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -312782,7 +312817,7 @@ 84: 3 3 8 0.331 nm 0.400 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -312814,11 +312849,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.087 0.044 199.7 +84: Time: 3.222 1.611 200.0 84: (ns/day) (hour/ns) -84: Performance: 41.706 0.575 +84: Performance: 1.126 21.309 84: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (348 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (2034 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -312837,7 +312872,7 @@ 84: 2 3 5 0.050 nm 0.000 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -312869,17 +312904,17 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.057 0.028 199.5 +84: Time: 0.983 0.491 200.0 84: (ns/day) (hour/ns) -84: Performance: 63.927 0.375 +84: Performance: 3.692 6.501 84: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (309 ms) -84: [----------] 4 tests from PullTest/PullIntegrationTest (1575 ms total) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (827 ms) +84: [----------] 4 tests from PullTest/PullIntegrationTest (5439 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 4 tests from 1 test suite ran. (1617 ms total) +84: [==========] 4 tests from 1 test suite ran. (5511 ms total) 84: [ PASSED ] 4 tests. -84/89 Test #84: MdrunPullTests ............................... Passed 2.16 sec +84/89 Test #84: MdrunPullTests ............................... Passed 6.06 sec test 85 Start 85: MdrunRotationTests @@ -312910,7 +312945,7 @@ 85: trr version: GMX_trn_file (single precision) 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -312923,7 +312958,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 2071811449 +85: Setting the LD random seed to 1069186424 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -312940,13 +312975,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.075 0.037 199.7 +85: Time: 0.029 0.014 198.8 85: (ns/day) (hour/ns) -85: Performance: 119.912 0.200 +85: Performance: 313.182 0.077 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (46 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (27 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -312967,7 +313002,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -312980,7 +313015,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -85488649 +85: Setting the LD random seed to -138430985 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -312996,17 +313031,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.518 0.259 200.0 +85: Time: 0.038 0.019 199.1 85: (ns/day) (hour/ns) -85: Performance: 17.336 1.384 +85: Performance: 234.546 0.102 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (312 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (29 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -313027,7 +313059,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -313040,7 +313072,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -561 +85: Setting the LD random seed to -155388001 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -313057,13 +313089,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.052 0.026 199.6 +85: Time: 0.038 0.019 199.0 85: (ns/day) (hour/ns) -85: Performance: 172.849 0.139 +85: Performance: 237.661 0.101 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (61 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (28 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -313084,7 +313116,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -313097,7 +313129,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1974300668 +85: Setting the LD random seed to -637665326 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -313113,17 +313145,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 14 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.208 0.104 199.9 +85: Time: 0.039 0.020 199.4 85: (ns/day) (hour/ns) -85: Performance: 43.077 0.557 +85: Performance: 228.248 0.105 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (135 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (29 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -313144,7 +313173,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -313157,7 +313186,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -18898945 +85: Setting the LD random seed to -543187713 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -313174,13 +313203,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.048 0.024 199.6 +85: Time: 0.037 0.018 199.0 85: (ns/day) (hour/ns) -85: Performance: 186.663 0.129 +85: Performance: 244.523 0.098 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (65 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (28 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -313201,7 +313230,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -313214,7 +313243,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -2134017 +85: Setting the LD random seed to -542097409 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -313231,13 +313260,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.056 0.028 199.6 +85: Time: 0.034 0.017 198.8 85: (ns/day) (hour/ns) -85: Performance: 160.925 0.149 +85: Performance: 263.603 0.091 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (38 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (26 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -313258,7 +313287,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -313271,7 +313300,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -235028484 +85: Setting the LD random seed to -16911617 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -313288,13 +313317,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.038 0.019 199.5 +85: Time: 0.035 0.017 199.0 85: (ns/day) (hour/ns) -85: Performance: 236.626 0.101 +85: Performance: 258.458 0.093 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (43 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (27 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -313315,7 +313344,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -313328,7 +313357,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -4784338 +85: Setting the LD random seed to 769391359 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -313345,13 +313374,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.033 0.017 199.4 +85: Time: 0.050 0.025 199.5 85: (ns/day) (hour/ns) -85: Performance: 267.867 0.090 +85: Performance: 177.871 0.135 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (26 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (35 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -313372,7 +313401,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -313385,7 +313414,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 2144968282 +85: Setting the LD random seed to 828795326 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -313402,13 +313431,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.092 0.046 199.8 +85: Time: 0.072 0.036 199.7 85: (ns/day) (hour/ns) -85: Performance: 97.860 0.245 +85: Performance: 124.459 0.193 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (63 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (46 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -313429,7 +313458,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -313442,7 +313471,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 2146434937 +85: Setting the LD random seed to 1526251511 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -313459,13 +313488,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.033 0.017 199.4 +85: Time: 0.045 0.023 199.2 85: (ns/day) (hour/ns) -85: Performance: 269.214 0.089 +85: Performance: 197.177 0.122 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (47 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (33 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -313486,7 +313515,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -313499,7 +313528,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1073898177 +85: Setting the LD random seed to -37748873 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -313516,13 +313545,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 199.3 +85: Time: 0.040 0.020 199.2 85: (ns/day) (hour/ns) -85: Performance: 349.147 0.069 +85: Performance: 226.427 0.106 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (40 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (30 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 85: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -313543,7 +313572,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.1/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI process @@ -313556,7 +313585,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -637534279 +85: Setting the LD random seed to -305168517 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -313573,19 +313602,19 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 199.5 +85: Time: 0.084 0.042 199.6 85: (ns/day) (hour/ns) -85: Performance: 227.263 0.106 +85: Performance: 106.125 0.226 85: Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (30 ms) -85: [----------] 12 tests from RotationWorks/RotationTest (921 ms total) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (52 ms) +85: [----------] 12 tests from RotationWorks/RotationTest (397 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (972 ms total) +85: [==========] 12 tests from 1 test suite ran. (463 ms total) 85: [ PASSED ] 12 tests. -85/89 Test #85: MdrunRotationTests ........................... Passed 1.52 sec +85/89 Test #85: MdrunRotationTests ........................... Passed 1.03 sec test 86 Start 86: MdrunSimulatorComparison @@ -313598,7 +313627,7 @@ 86: 86: YOU HAVE 82 DISABLED TESTS 86: -86/89 Test #86: MdrunSimulatorComparison ..................... Passed 0.54 sec +86/89 Test #86: MdrunSimulatorComparison ..................... Passed 0.56 sec test 87 Start 87: MdrunVirtualSiteTests @@ -313610,10 +313639,11 @@ 87: [----------] 1 test from VirtualSiteVelocityTest 87: [ RUN ] VirtualSiteVelocityTest.ReferenceIsCorrect 87: [ OK ] VirtualSiteVelocityTest.ReferenceIsCorrect (0 ms) -87: [----------] 1 test from VirtualSiteVelocityTest (3 ms total) +87: [----------] 1 test from VirtualSiteVelocityTest (0 ms total) 87: 87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 +87: Generated 3 of the 6 non-bonded parameter combinations 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313624,11 +313654,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Generated 3 of the 6 non-bonded parameter combinations 87: 87: Excluding 3 bonded neighbours molecule type 'VSTEST' 87: 87: Cleaning up constraints and constant bonded interactions with virtual sites +87: +87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 45.00 87: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 87: @@ -313643,10 +313674,8 @@ 87: 87: 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -313659,43 +313688,36 @@ 87: 87: starting mdrun 'Virtual sites test system in vacuo' 87: 8 steps, 0.0 ps. -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: trr version: GMX_trn_file (single precision) -87: 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 12.3%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.1%. +87: Average load imbalance: 9.0%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.6%. 87: -87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -87: You can also consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 53 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.044 0.022 198.8 +87: Time: 0.032 0.016 198.9 87: (ns/day) (hour/ns) -87: Performance: 35.423 0.678 +87: Performance: 47.833 0.502 +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading virtual site types... +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: trr version: GMX_trn_file (single precision) 87: trr version: GMX_trn_file (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (44 ms) -87: Reading virtual site types... +87: +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (25 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 -87: Generated 3 of the 6 non-bonded parameter combinations 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313706,6 +313728,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 3 of the 6 non-bonded parameter combinations +87: +87: Excluding 3 bonded neighbours molecule type 'VSTEST' +87: +87: Cleaning up constraints and constant bonded interactions with virtual sites 87: Number of degrees of freedom in T-Coupling group System is 45.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -313713,6 +313740,8 @@ 87: buffer of 10%. Check your energy drift! 87: 87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. @@ -313720,13 +313749,7 @@ 87: 87: 87: There were 4 NOTEs -87: -87: Excluding 3 bonded neighbours molecule type 'VSTEST' -87: -87: Cleaning up constraints and constant bonded interactions with virtual sites -87: -87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -313739,41 +313762,35 @@ 87: 87: starting mdrun 'Virtual sites test system in vacuo' 87: 8 steps, 0.0 ps. -87: Reading virtual site types... -87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (44 ms) -87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: 87: 87: Writing final coordinates. 87: 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 15.4%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.9%. +87: Average load imbalance: 13.2%. +87: The balanceable part of the MD step is 21%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.8%. 87: -87: NOTE: 5.9 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -87: You can also consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.7 +87: Time: 0.028 0.014 198.5 87: (ns/day) (hour/ns) -87: Performance: 95.760 0.251 +87: Performance: 54.552 0.440 +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading virtual site types... 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading virtual site types... 87: 87: +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (21 ms) +87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 +87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313783,6 +313800,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 3 of the 6 non-bonded parameter combinations +87: +87: Excluding 3 bonded neighbours molecule type 'VSTEST' +87: +87: Cleaning up constraints and constant bonded interactions with virtual sites 87: Number of degrees of freedom in T-Coupling group System is 45.00 87: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 87: @@ -313797,15 +313819,10 @@ 87: 87: 87: -87: There were 4 NOTEs -87: Generated 3 of the 6 non-bonded parameter combinations -87: -87: Excluding 3 bonded neighbours molecule type 'VSTEST' -87: -87: Cleaning up constraints and constant bonded interactions with virtual sites -87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: +87: There were 4 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -313824,33 +313841,33 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 17.0%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.4%. +87: Average load imbalance: 12.1%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.0%. 87: -87: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.0 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 87: You can also consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: -87: Reading virtual site types... -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.4 +87: Time: 0.027 0.013 198.7 87: (ns/day) (hour/ns) -87: Performance: 98.433 0.244 +87: Performance: 57.716 0.416 +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading virtual site types... 87: 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (71 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (20 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -313867,9 +313884,9 @@ 87: Excluding 3 bonded neighbours molecule type 'VSTEST' 87: 87: Cleaning up constraints and constant bonded interactions with virtual sites +87: Number of degrees of freedom in T-Coupling group System is 45.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -87: Number of degrees of freedom in T-Coupling group System is 45.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 87: There are 6 non-linear virtual site constructions. Their contribution to @@ -313883,6 +313900,8 @@ 87: 87: 87: +87: There were 4 NOTEs +87: 87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -313890,9 +313909,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -313909,22 +313926,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 198.5 +87: Time: 0.028 0.014 198.8 87: (ns/day) (hour/ns) -87: Performance: 71.855 0.334 -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Performance: 55.944 0.429 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... -87: 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... +87: Reading virtual site types... +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (46 ms) +87: +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (29 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -313939,10 +313956,10 @@ 87: Generated 3 of the 6 non-bonded parameter combinations 87: 87: Excluding 3 bonded neighbours molecule type 'VSTEST' +87: Number of degrees of freedom in T-Coupling group System is 45.00 87: 87: Cleaning up constraints and constant bonded interactions with virtual sites 87: -87: Number of degrees of freedom in T-Coupling group System is 45.00 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -313951,14 +313968,14 @@ 87: error significantly. 87: 87: -87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: +87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -313966,7 +313983,7 @@ 87: This run will generate roughly 0 Mb of data 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -313980,26 +313997,26 @@ 87: 87: starting mdrun 'Virtual sites test system in vacuo' 87: 8 steps, 0.0 ps. +87: Reading virtual site types... +87: Reading virtual site types... +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (29 ms) +87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.6 +87: Time: 0.028 0.014 198.8 87: (ns/day) (hour/ns) -87: Performance: 114.855 0.209 -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... -87: +87: Performance: 54.809 0.438 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (24 ms) -87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314010,12 +314027,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Number of degrees of freedom in T-Coupling group System is 45.00 87: Generated 3 of the 6 non-bonded parameter combinations 87: 87: Excluding 3 bonded neighbours molecule type 'VSTEST' 87: 87: Cleaning up constraints and constant bonded interactions with virtual sites -87: Number of degrees of freedom in T-Coupling group System is 45.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: @@ -314025,23 +314042,23 @@ 87: error significantly. 87: 87: -87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: +87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -314057,22 +314074,22 @@ 87: 87: Writing final coordinates. 87: -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpNOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 191.0 +87: Time: 0.029 0.015 198.8 87: (ns/day) (hour/ns) -87: Performance: 98.109 0.245 +87: Performance: 53.562 0.448 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... -87: -87: ectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (25 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (30 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -314089,8 +314106,15 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Generated 3 of the 6 non-bonded parameter combinations +87: +87: Excluding 3 bonded neighbours molecule type 'VSTEST' +87: +87: Cleaning up constraints and constant bonded interactions with virtual sites 87: Number of degrees of freedom in T-Coupling group System is 45.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 87: There are 6 non-linear virtual site constructions. Their contribution to 87: the energy error is approximated. In most cases this does not affect the @@ -314104,13 +314128,6 @@ 87: 87: 87: There were 5 NOTEs -87: Generated 3 of the 6 non-bonded parameter combinations -87: -87: Excluding 3 bonded neighbours molecule type 'VSTEST' -87: -87: Cleaning up constraints and constant bonded interactions with virtual sites -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 87: @@ -314119,7 +314136,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -314136,22 +314153,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.7 +87: Time: 0.034 0.017 199.0 87: (ns/day) (hour/ns) -87: Performance: 101.990 0.235 +87: Performance: 45.998 0.522 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... -87: 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading virtual site types... 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (26 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (32 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -314183,22 +314200,22 @@ 87: error significantly. 87: 87: -87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: +87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -314215,22 +314232,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 197.7 +87: Time: 0.030 0.015 198.4 87: (ns/day) (hour/ns) -87: Performance: 104.201 0.230 +87: Performance: 51.548 0.466 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: 87: Reading virtual site types... +87: 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (23 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (31 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -314262,12 +314279,6 @@ 87: error significantly. 87: 87: -87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. @@ -314275,10 +314286,16 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: +87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -314294,22 +314311,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 198.5 +87: Time: 0.026 0.013 198.4 87: (ns/day) (hour/ns) -87: Performance: 69.961 0.343 +87: Performance: 58.991 0.407 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp -87: ectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (28 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (29 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -314321,6 +314338,11 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 3 of the 6 non-bonded parameter combinations +87: +87: Excluding 3 bonded neighbours molecule type 'VSTEST' +87: +87: Cleaning up constraints and constant bonded interactions with virtual sites 87: Number of degrees of freedom in T-Coupling group System is 45.00 87: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 87: @@ -314335,15 +314357,10 @@ 87: 87: 87: -87: There were 4 NOTEs -87: Generated 3 of the 6 non-bonded parameter combinations -87: -87: Excluding 3 bonded neighbours molecule type 'VSTEST' -87: -87: Cleaning up constraints and constant bonded interactions with virtual sites -87: 87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: +87: There were 4 NOTEs +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -314362,27 +314379,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 13.0%. -87: The balanceable part of the MD step is 34%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.5%. +87: Average load imbalance: 9.1%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.9%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 198.1 +87: Time: 0.025 0.013 198.4 87: (ns/day) (hour/ns) -87: Performance: 92.058 0.261 +87: Performance: 60.641 0.396 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... -87: 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (18 ms) +87: Reading virtual site types... +87: +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (20 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -314415,7 +314432,7 @@ 87: This run will generate roughly 0 Mb of data 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -314434,28 +314451,30 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 11.7%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.3%. +87: Average load imbalance: 10.4%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.8%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.6 +87: Time: 0.039 0.020 199.0 87: (ns/day) (hour/ns) -87: Performance: 101.966 0.235 +87: Performance: 39.691 0.605 +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp -87: ectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: +87: Reading virtual site types... 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (27 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) +87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314466,22 +314485,26 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 3 of the 6 non-bonded parameter combinations +87: +87: Excluding 3 bonded neighbours molecule type 'VSTEST' +87: +87: Cleaning up constraints and constant bonded interactions with virtual sites 87: Number of degrees of freedom in T-Coupling group System is 45.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 87: There are 6 non-linear virtual site constructions. Their contribution to 87: the energy error is approximated. In most cases this does not affect the 87: error significantly. 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) -87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 -87: Generated 3 of the 6 non-bonded parameter combinations 87: -87: Excluding 3 bonded neighbours molecule type 'VSTEST' +87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: +87: You are using a plain Coulomb cut-off, which might produce artifacts. +87: You might want to consider using PME electrostatics. 87: -87: Cleaning up constraints and constant bonded interactions with virtual sites 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 87: @@ -314489,16 +314512,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: -87: You are using a plain Coulomb cut-off, which might produce artifacts. -87: You might want to consider using PME electrostatics. -87: -87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 4 NOTEs -87: -87: This run will generate roughly 0 Mb of data -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -314515,23 +314532,23 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 198.6 +87: Time: 0.026 0.013 198.3 87: (ns/day) (hour/ns) -87: Performance: 62.778 0.382 +87: Performance: 58.733 0.409 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: +87: Reading virtual site types... 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (27 ms) +87: +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (29 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 -87: Reading virtual site types... 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314557,22 +314574,22 @@ 87: error significantly. 87: 87: -87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: +87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: This run will generate roughly 0 Mb of data 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -314589,22 +314606,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 197.6 +87: Time: 0.028 0.014 198.8 87: (ns/day) (hour/ns) -87: Performance: 105.599 0.227 -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Performance: 55.112 0.435 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp -87: ectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (23 ms) +87: +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (30 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -314633,23 +314650,23 @@ 87: error significantly. 87: 87: -87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -87: -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: +87: +87: There were 4 NOTEs +87: +87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: -87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -314665,22 +314682,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 198.2 +87: Time: 0.041 0.021 199.3 87: (ns/day) (hour/ns) -87: Performance: 78.254 0.307 -87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: ectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Performance: 37.407 0.642 +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading virtual site types... 87: 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (25 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (36 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -314701,28 +314718,28 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: -87: There are 6 non-linear virtual site constructions. Their contribution to -87: the energy error is approximated. In most cases this does not affect the -87: error significantly. -87: -87: 87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: +87: There are 6 non-linear virtual site constructions. Their contribution to +87: the energy error is approximated. In most cases this does not affect the +87: error significantly. +87: +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. 87: 87: 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -314739,22 +314756,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 67 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 198.5 +87: Time: 0.029 0.015 198.7 87: (ns/day) (hour/ns) -87: Performance: 64.045 0.375 +87: Performance: 53.078 0.452 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... -87: 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: +87: Reading virtual site types... 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (28 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (30 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -314773,6 +314790,7 @@ 87: Excluding 3 bonded neighbours molecule type 'VSTEST' 87: 87: Cleaning up constraints and constant bonded interactions with virtual sites +87: Number of degrees of freedom in T-Coupling group System is 45.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: @@ -314782,9 +314800,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 45.00 -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 87: There are 6 non-linear virtual site constructions. Their contribution to 87: the energy error is approximated. In most cases this does not affect the @@ -314798,7 +314813,9 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: +87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -314815,22 +314832,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.1 +87: Time: 0.026 0.013 198.8 87: (ns/day) (hour/ns) -87: Performance: 97.546 0.246 +87: Performance: 58.436 0.411 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: -87: Reading virtual site types... 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... +87: Reading virtual site types... +87: 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (24 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (29 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -314851,19 +314868,17 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: -87: There are 6 non-linear virtual site constructions. Their contribution to -87: the energy error is approximated. In most cases this does not affect the -87: error significantly. -87: -87: 87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data +87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: +87: There are 6 non-linear virtual site constructions. Their contribution to +87: the energy error is approximated. In most cases this does not affect the +87: error significantly. +87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -314872,7 +314887,9 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: +87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -314889,13 +314906,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.9 +87: Time: 0.028 0.014 198.7 87: (ns/day) (hour/ns) -87: Performance: 111.369 0.216 +87: Performance: 55.578 0.432 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) @@ -314904,9 +314921,8 @@ 87: 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (22 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (29 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 -87: Generated 3 of the 6 non-bonded parameter combinations 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314917,19 +314933,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 3 of the 6 non-bonded parameter combinations 87: 87: Excluding 3 bonded neighbours molecule type 'VSTEST' 87: 87: Cleaning up constraints and constant bonded interactions with virtual sites -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: Number of degrees of freedom in T-Coupling group System is 45.00 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: -87: There are 6 non-linear virtual site constructions. Their contribution to -87: the energy error is approximated. In most cases this does not affect the -87: error significantly. -87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 87: @@ -314939,6 +314950,12 @@ 87: 87: This run will generate roughly 0 Mb of data 87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: +87: There are 6 non-linear virtual site constructions. Their contribution to +87: the energy error is approximated. In most cases this does not affect the +87: error significantly. +87: +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. @@ -314946,7 +314963,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -314963,22 +314980,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 198.2 +87: Time: 0.026 0.013 198.8 87: (ns/day) (hour/ns) -87: Performance: 93.399 0.257 +87: Performance: 58.356 0.411 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... -87: 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (24 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (29 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -315011,12 +315028,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: -87: There are 6 non-linear virtual site constructions. Their contribution to -87: the energy error is approximated. In most cases this does not affect the -87: error significantly. -87: -87: 87: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm @@ -315025,6 +315036,12 @@ 87: 87: This run will generate roughly 0 Mb of data 87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: +87: There are 6 non-linear virtual site constructions. Their contribution to +87: the energy error is approximated. In most cases this does not affect the +87: error significantly. +87: +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. @@ -315032,7 +315049,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 87: @@ -315049,22 +315066,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.2 +87: Time: 0.174 0.087 199.8 87: (ns/day) (hour/ns) -87: Performance: 99.176 0.242 +87: Performance: 8.946 2.683 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... -87: 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) +87: Reading virtual site types... +87: Reading virtual site types... +87: 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (28 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (110 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -315085,12 +315102,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: -87: There are 6 non-linear virtual site constructions. Their contribution to -87: the energy error is approximated. In most cases this does not affect the -87: error significantly. -87: -87: 87: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm @@ -315099,6 +315110,12 @@ 87: 87: This run will generate roughly 0 Mb of data 87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: +87: There are 6 non-linear virtual site constructions. Their contribution to +87: the energy error is approximated. In most cases this does not affect the +87: error significantly. +87: +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. @@ -315106,7 +315123,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 87: @@ -315123,22 +315140,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.9 +87: Time: 0.333 0.166 199.9 87: (ns/day) (hour/ns) -87: Performance: 99.854 0.240 +87: Performance: 4.672 5.137 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... -87: 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (28 ms) +87: Reading virtual site types... +87: +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (190 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -315165,14 +315182,6 @@ 87: error significantly. 87: 87: -87: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 87: You are using a plain Coulomb cut-off, which might produce artifacts. 87: You might want to consider using PME electrostatics. @@ -315180,7 +315189,15 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +87: +87: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 87: @@ -315197,22 +315214,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 198.3 +87: Time: 0.029 0.015 198.6 87: (ns/day) (hour/ns) -87: Performance: 77.242 0.311 +87: Performance: 53.242 0.451 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) -87: Reading virtual site types... -87: 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.1-Debian_2024.1_1 (single precision) 87: Reading virtual site types... +87: Reading virtual site types... +87: 87: -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (30 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (39 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -315225,12 +315242,12 @@ 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (646 ms total) +87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (857 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 37 tests from 2 test suites ran. (953 ms total) +87: [==========] 37 tests from 2 test suites ran. (940 ms total) 87: [ PASSED ] 37 tests. -87/89 Test #87: MdrunVirtualSiteTests ........................ Passed 1.51 sec +87/89 Test #87: MdrunVirtualSiteTests ........................ Passed 1.48 sec test 88 Start 88: EnsembleHistogramPotentialPlugin.ForceCalc @@ -315247,7 +315264,7 @@ 88: [----------] 1 test from EnsembleHistogramPotentialPlugin (0 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 1 test from 1 test suite ran. (1 ms total) +88: [==========] 1 test from 1 test suite ran. (0 ms total) 88: [ PASSED ] 1 test. 88/89 Test #88: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.02 sec test 89 @@ -315273,15 +315290,15 @@ 100% tests passed, 0 tests failed out of 89 Label Time Summary: -GTest = 351.89 sec*proc (85 tests) -IntegrationTest = 165.02 sec*proc (28 tests) -MpiTest = 159.82 sec*proc (21 tests) -QuickGpuTest = 45.64 sec*proc (18 tests) -SlowGpuTest = 170.53 sec*proc (14 tests) -SlowTest = 125.63 sec*proc (13 tests) -UnitTest = 61.24 sec*proc (44 tests) +GTest = 232.43 sec*proc (85 tests) +IntegrationTest = 78.04 sec*proc (28 tests) +MpiTest = 128.40 sec*proc (21 tests) +QuickGpuTest = 28.82 sec*proc (18 tests) +SlowGpuTest = 133.78 sec*proc (14 tests) +SlowTest = 118.59 sec*proc (13 tests) +UnitTest = 35.81 sec*proc (44 tests) -Total Test time (real) = 352.15 sec +Total Test time (real) = 232.68 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -315402,12 +315419,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - Intel --- Detected build CPU brand - Intel Core Processor (Haswell) --- Detected build CPU family - 6 --- Detected build CPU model - 60 --- Detected build CPU stepping - 1 --- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic +-- Detected build CPU vendor - AMD +-- Detected build CPU brand - AMD Opteron 62xx class CPU +-- Detected build CPU family - 21 +-- Detected build CPU model - 1 +-- Detected build CPU stepping - 2 +-- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -315483,10 +315500,10 @@ -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.2.6", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (39.9s) --- Generating done (1.3s) +-- Configuring done (55.6s) +-- Generating done (2.9s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.1/build/documentation -/usr/bin/make -j42 manual -C build/documentation +/usr/bin/make -j20 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -315501,354 +315518,385 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs 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/build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs 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directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis 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/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/decomp.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/parser.cpp +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/dih.png make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/sgangle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/sgangle.png -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/scanner.cpp +cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/drift-all.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/drift-all.png make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/decomp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/decomp.png +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/f-angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/f-angle.png make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/errhandler.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/dih.png -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/drift-all.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/drift-all.png make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Leaving directory 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'/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/f-bond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/f-bond.png +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g 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-I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/src/lock.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/adler32.c +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation 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src/gromacs/CMakeFiles/colvars_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/muparser /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation 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/build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/uncompr.c +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/zutil.c +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs 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'/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/programs/gmx.cpp +cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.18.4 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2024.1/admin -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2024.1 -D REQUIRED_CUDA_COMPUTE_CAPABILITY=3.5 -D REQUIRED_CUDA_VERSION=11.0 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2024.1/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Vladimir Basov, Cathrine Bergh, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletic, Dmitry Morozov, Julien Nabet, Szilard Pall, Andrea Pasquadibisceglie, Michele Pellegrino, Hubert Santuz, Roland Schulz, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermuehle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Paul Bauer, Herman J.C. Berendsen, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Michael Shirts, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2024.1/cmake/gmxConfigureVersionInfo.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 0%] Built target release-version-info make[4]: Leaving directory 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/build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/huffmem.c /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 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-I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/lz77.c -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/shiftf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/plots/shiftf.png -cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -MF CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserDLL.cpp -cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserError.cpp.o -MF CMakeFiles/muparser.dir/src/muParserError.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserError.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserError.cpp -cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserInt.cpp.o -MF CMakeFiles/muparser.dir/src/muParserInt.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserInt.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/muparser/src/muParserInt.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT 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GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2024.1/admin -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2024.1 -D REQUIRED_CUDA_COMPUTE_CAPABILITY=3.5 -D REQUIRED_CUDA_VERSION=11.0 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2024.1/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Vladimir Basov, Cathrine Bergh, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletic, Dmitry Morozov, Julien Nabet, Szilard Pall, Andrea Pasquadibisceglie, Michele Pellegrino, Hubert Santuz, Roland Schulz, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermuehle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Paul Bauer, Herman J.C. Berendsen, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Michael Shirts, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2024.1/cmake/gmxConfigureVersionInfo.cmake -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/merge_sort.c -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/dd-cells.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/dd-cells.png -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/compression/mtf.c -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/crc32.c -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/deflate.c -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib/inffast.c +[ 2%] Built target tng_io_zlib +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/conf.py cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/index.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/index.rst -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat 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copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/2019.6.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/2019.6.rst -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.1/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.1/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/highlights.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/highlights.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/features.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2019/major/performance.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2019/major/performance.rst @@ -315858,59 +315906,45 @@ cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake 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/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.2.rst -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/bstretch.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/bstretch.png -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/chain.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/chain.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/2018.1.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/2018.1.rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/highlights.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/highlights.rst -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/dummies.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/dummies.png -[ 1%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-bham.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-bham.png -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_gpath.cpp +[ 7%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/features.rst 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-cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/fbposres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fbposres.png -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dih.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/removed-features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/removed-features.rst -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-dr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dr.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2018/major/portability.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2018/major/portability.rst -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/fig-02.pdf -antialias -quality 03 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/build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/major/tools.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/major/tools.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/release-notes/2016/major/removed-features.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2016/major/removed-features.rst -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/user-guide/environment-variables.rst +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g 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/build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/using-groups.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/using-groups.rst @@ -316040,12 +316044,9 @@ cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/general-properties.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/general-properties.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/radial-distribution-function.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/radial-distribution-function.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy 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/usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/curve-fitting.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/curve-fitting.rst -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/compelsetup.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/compelsetup.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/mean-square-displacement.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/mean-square-displacement.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/bond-angle-dihedral.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/bond-angle-dihedral.rst -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/radius-of-gyration.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/radius-of-gyration.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/rmsd.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/rmsd.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/covariance-analysis.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/covariance-analysis.rst @@ -316053,17 +316054,14 @@ cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/hydrogen-bonds.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/hydrogen-bonds.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/protein-related.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/protein-related.rst cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/interface-related.rst /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/analysis/interface-related.rst -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/dumaro.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumaro.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/decomp.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/decomp.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/dih.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/dih.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/drift-all.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/drift-all.pdf -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/f-angle.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/f-angle.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/f-bond.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/f-bond.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/fp-highres.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/fp-highres.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/int-mat.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/int-mat.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/mdpar.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/mdpar.pdf -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/parsort.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/parsort.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/ring.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/ring.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/plots/shiftf.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/plots/shiftf.pdf @@ -316072,8 +316070,6 @@ cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/flowchart.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/flowchart.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/free1.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free1.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/free2.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free2.pdf -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/nr_jacobi.cpp -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/dumtypes.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumtypes.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/leapfrog.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/leapfrog.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/lincs.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/lincs.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/maxwell.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/maxwell.pdf @@ -316083,59 +316079,43 @@ cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/pbctric.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/rhododec.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/rhododec.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/truncoct.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/truncoct.pdf -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/equipotential.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/equipotential.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/algorithms/plots/verlet-drift.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.pdf -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/field.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/field.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.pdf -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/gaussians.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/gaussians.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/chain.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/chain.pdf -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/lambda-values.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/special/plots/lambda-values.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/dummies.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/dummies.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-bham.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-bham.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/fbposres.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fbposres.pdf +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/functions/plots/f-dih.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dih.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-invN.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-invN.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-pmfs.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-pmfs.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-sampleweights.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-sampleweights.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/awh-traj.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-traj.pdf -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.1/docs/reference-manual/analysis/plots/msdwater.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/msdwater.png cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.1/docs/reference-manual/special/plots/compelsetup.pdf /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/reference-manual/special/plots/compelsetup.pdf cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && 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-I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsection.cpp +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra/sparsematrix.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +[ 33%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/options/optionsvisitor.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 33%] Built target sphinx-image-conversion +[ 33%] Built target linearalgebra +cd 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/build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/external/colvars/nr_jacobi.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libmuparser.so.2 -o ../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTest.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" cd /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so @@ -316189,20 +316206,20 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/findallgputasks.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/usergpuids.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include 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-std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/compositesimulatorelement.cpp -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src 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CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include 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-std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/computeglobalselement.cpp -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src 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/build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/energydata.cpp @@ -316222,10 +316239,10 @@ cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include 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/build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/topologyholder.cpp -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/trajectoryelement.cpp -cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include 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/build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -isystem /build/reproducible-path/gromacs-2024.1/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.1/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/trajectoryelement.cpp [ 39%] Built target taskassignment +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/pbcutil/include 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' [ 41%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend @@ -316631,29 +316648,6 @@ cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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-DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/gpu_utils/include 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CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_nmtraj.cpp /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_anaeig.cpp: In function 'void project(const char*, const t_topology*, PbcType, real (*)[3], const char*, const char*, const char*, const char*, const char*, int, const char*, gmx_bool, real, int, const t_atoms*, int, int*, gmx_bool, real (*)[3], int, int*, real*, const real*, real (*)[3], int*, real (**)[3], int, int*, gmx_bool, const gmx_output_env_t*)': /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_anaeig.cpp:841:24: warning: '%s' directive writing up to 4095 bytes into a region of size 4094 [-Wformat-overflow=] 841 | sprintf(c, "%%d%s", str2); /* append '%s' and extention to filename */ @@ -316699,6 +316693,31 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 32 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ 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CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_polystat.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_polystat.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/compat/include 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CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -c /build/reproducible-path/gromacs-2024.1/src/gromacs/gmxana/gmx_potential.cpp @@ -316718,8 +316737,6 @@ cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/commandline/include 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/build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/gmxapi.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.1/src/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.1/src -I/build/reproducible-path/gromacs-2024.1/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.1/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.1/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.1/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.1/api/gmxapi/cpp/session.cpp @@ -317163,9 +317180,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) /build/reproducible-path/gromacs-2024.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ @@ -353469,7 +353486,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (888 pages, 13698936 bytes). +Output written on gromacs.pdf (888 pages, 13698931 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.1/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.25 (TeX Live 2023/Debian) (preloaded format=pdflatex) @@ -355100,7 +355117,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (888 pages, 13698851 bytes). +Output written on gromacs.pdf (888 pages, 13698862 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' [100%] Built target pdf @@ -355117,7 +355134,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -j42 man -C build/documentation +/usr/bin/make -j20 man -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -355129,155 +355146,155 @@ /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/man.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/muparser /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +[ 4%] Built target sphinx-image-conversion +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +[ 5%] Built target scanner +[ 5%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +[ 7%] Built target tng_io_obj +[ 8%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 4%] Built target sphinx-image-conversion +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +[ 10%] Built target tng_io_zlib +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/muparser /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +[ 10%] Built target lmfit_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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'_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -[ 5%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 7%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 8%] Built target tng_io_zlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 8%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 8%] Built target release-version-info -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -[ 8%] Built target energyanalysis -[ 8%] Built target gmx_objlib -[ 10%] Built target thread_mpi +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -[ 10%] Built target linearalgebra -[ 10%] Built target options -[ 10%] Built target mdrun_objlib +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' [ 11%] Built target muparser +[ 11%] Built target energyanalysis +[ 11%] Built target linearalgebra +[ 14%] Built target colvars_objlib +[ 14%] Built target options +[ 39%] Built target sphinx-input-rst /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 39%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +[ 39%] Built target mdrun_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 36%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 36%] Built target pulling -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +[ 39%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 39%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' @@ -355300,9 +355317,9 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' [ 97%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' @@ -355312,10 +355329,10 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -[ 97%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +[ 97%] Built target gmx [ 98%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' @@ -355352,9 +355369,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2024.1/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.1/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) /build/reproducible-path/gromacs-2024.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' @@ -355363,7 +355380,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -j42 webpage -C build/documentation +/usr/bin/make -j20 webpage -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -355375,186 +355392,185 @@ /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/webpage.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/muparser /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +[ 4%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +[ 5%] Built target scanner make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 7%] Built target thread_mpi make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +[ 8%] Built target tng_io_obj +[ 8%] Built target release-version-info +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +[ 10%] Built target tng_io_zlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/external/muparser /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.1/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +[ 10%] Built target lmfit_objlib +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/doxygen-source-timestamp.txt -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 1%] Built target scanner -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 5%] Built target sphinx-image-conversion +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 7%] Built target lmfit_objlib -[ 7%] Built target tng_io_zlib -[ 7%] Built target release-version-info -[ 8%] Built target thread_mpi -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -[ 10%] Built target tng_io_obj +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' [ 11%] Built target muparser -[ 11%] Built target mdrun_objlib -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend +[ 14%] Built target colvars_objlib +[ 14%] Built target linearalgebra +[ 14%] Built target options +[ 14%] Built target energyanalysis +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 11%] Built target doxygen-source-timestamp +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" +[ 39%] Built target gmx_objlib +[ 39%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" -[ 11%] Built target energyanalysis -[ 11%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs /build/reproducible-path/gromacs-2024.1/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -[ 14%] Built target colvars_objlib +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 14%] Built target options +[ 39%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 14%] Built target gmx_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.1/cmake/gmxConfigureVersionInfo.cmake +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/doxygen-source-timestamp.txt +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.1/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.1/cmake/gmxConfigureVersionInfo.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version -[ 39%] Built target sphinx-input-rst [ 39%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +[ 39%] Built target doxygen-source-timestamp /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 39%] Built target doxygen-version make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +[ 39%] Built target doxygen-version /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 39%] Built target taskassignment -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/depgraphs @@ -355562,10 +355578,11 @@ make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake -[ 41%] Built target modularsimulator -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend +[ 39%] Built target taskassignment NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... +[ 41%] Built target modularsimulator +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 15 of file 'Doxyfile-xml' has become obsolete. @@ -355581,22 +355598,22 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs /build/reproducible-path/gromacs-2024.1/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -[ 97%] Built target gmx +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' [ 98%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend +[ 98%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' @@ -355649,9 +355666,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2024.1/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.1/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) /build/reproducible-path/gromacs-2024.1/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -355685,17 +355702,17 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/checkpointdata.h:247: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found -/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command -/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found /build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved @@ -355900,11 +355917,11 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/depgraphs +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2024.1/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2024.1 -B /build/reproducible-path/gromacs-2024.1/build/documentation -o /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake @@ -355920,17 +355937,17 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' [100%] Built target dep-graphs-dot /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/depend -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/depgraphs -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/documentation' cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake @@ -355961,12 +355978,12 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/checkpoint.h:97: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command -/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/selection/selectioncollection.cpp:964: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:81: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found @@ -356457,16 +356474,16 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/checkpoint.h:97: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found +/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found +/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/pme.h:316: warning: unable to resolve reference to 'pme_gpu_supports_input' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found @@ -357308,6 +357325,13 @@ cd /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.1/build/documentation/docs/doxygen/doxygen-lib-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' [100%] Built target doxygen-lib +/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv +/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr +/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging +/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig +/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler +/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ +/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file @@ -357325,19 +357349,19 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/applied_forces/electricfield.cpp:174: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2024.1/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command +/build/reproducible-path/gromacs-2024.1/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found /build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved @@ -357460,9 +357484,9 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:85: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmesolvetest.cpp:414: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/ewald/tests/pmegathertest.cpp:429: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests/fft.cpp:293: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:251: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests/fft.cpp:293: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. @@ -357526,10 +357550,10 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:506: warning: Member getHardwareVersionFromIntelProductConfig(const IntelProductConfig productConfig) (function) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:517: warning: Member getProductConfigFromPciExpressID(unsigned int pciExpressID) (function) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:129: warning: Member c_pciExpressIdsForProduct (variable) of file device_management_sycl_intel_device_ids.cpp is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/hardwaretopology.cpp:1099: warning: Member detectCpuLimit(const std::string &root="") (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/hardwaretopology.cpp:1178: warning: Member setMaxThreads(float cpuLimit, int topologyCpus, int systemCpus) (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/simd_support.cpp:70: warning: Member simdString(SimdType s) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/hardwaretopology.cpp:1099: warning: Member detectCpuLimit(const std::string &root="") (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/hardwaretopology.cpp:1178: warning: Member setMaxThreads(float cpuLimit, int topologyCpus, int systemCpus) (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/hardware/tests/mockhardwaretopology.cpp:162: warning: Member checkHardwareTopology(TestReferenceChecker *checker, const HardwareTopology &hwTop) (function) of namespace gmx::test::anonymous_namespace{mockhardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:61: warning: Member c_threadsPerBlock (variable) of file listed_forces_gpu_impl_gpu.cpp is not documented. @@ -357551,32 +357575,32 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:64: warning: Member c_deg2RadF (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:65: warning: Member c_Pi (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/pairs.cpp:164: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/pairs.cpp:200: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/position_restraints.cpp:148: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/bonded.cpp:3080: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/bonded.cpp:3082: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/bonded.cpp:3098: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/bonded.cpp:3109: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/position_restraints.cpp:148: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/pairs.cpp:164: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/listed_forces/tests/pairs.cpp:200: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/functions.cpp:388: warning: Member IntegerTypes (typedef) of namespace anonymous_namespace{functions.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/math/neldermead.cpp:97: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/math/nrjac.cpp:52: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/math/nrjac.cpp:62: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/math/nrjac.cpp:175: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/math/nrjac.cpp:185: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/math/nrjac.cpp:194: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/optimization.cpp:60: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/math/tests/functions.cpp:388: warning: Member IntegerTypes (typedef) of namespace anonymous_namespace{functions.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/math/neldermead.cpp:97: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constr.cpp:85: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constr.cpp:156: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/energyoutput.h:84: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/energyoutput.h:86: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/energyoutput.h:88: warning: Member virialEnergyFieldNames (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/gpuforcereduction.h:62: warning: Member HAVE_GPU_FORCE_REDUCTION (macro definition) of file gpuforcereduction.h is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:451: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constr.cpp:85: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constr.cpp:156: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/tests/constrtestrunners.h:58: warning: Member GPU_CONSTRAINTS_SUPPORTED (macro definition) of file constrtestrunners.h is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/energyoutput.cpp:93: warning: Member boxs_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdlib/energyoutput.cpp:95: warning: Member tricl_boxs_nm (variable) of file energyoutput.cpp is not documented. @@ -357622,13 +357646,13 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/awh_history.cpp:121: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, CorrelationGridHistory *correlationGridHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/awh_history.cpp:142: warning: Member doCheckpointData(CheckpointData< operation > checkpointData, AwhBiasHistory *awhBiasHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/awh_history.cpp:66: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/forcebuffers.cpp:55: warning: Member c_forces (variable) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp:139: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/enerdata.cpp:69: warning: Member makeFepvals(const std::vector< double > &lambdaVdw, const std::vector< double > &lambdaCoul) (function) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/enerdata.cpp:60: warning: Member c_numLambdas (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/enerdata.cpp:62: warning: Member dhdlVdw (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/enerdata.cpp:63: warning: Member dhdlCoul (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/enerdata.cpp:65: warning: Member dhdlLinearZero (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/forcebuffers.cpp:55: warning: Member c_forces (variable) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/mdtypes/tests/multipletimestepping.cpp:139: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/energydata.cpp:402: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{energydata.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/expandedensembleelement.cpp:129: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{expandedensembleelement.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp:179: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{firstorderpressurecoupling.cpp} is not documented. @@ -357844,10 +357868,6 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/index.cpp:67: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/index.cpp:74: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/index.cpp:81: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/index.cpp:95: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/atoms.cpp:192: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/atoms.cpp:124: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/atoms.cpp:137: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. @@ -357858,6 +357878,10 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/atoms.cpp:198: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/atoms.cpp:199: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/atoms.cpp:200: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/index.cpp:67: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/index.cpp:74: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/index.cpp:81: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/topology/tests/index.cpp:95: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/topology/symtab.cpp:326: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp:73: warning: Member DsspTestParamsDsspNB (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/trajectoryanalysis/tests/dssp.cpp:74: warning: Member DsspTestParamsGromacsNB (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. @@ -357892,15 +357916,6 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:211: warning: Member toString(double t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/include/gromacs/utility/strconvert.h:215: warning: Member toString(std::string t) (function) of namespace gmx is not documented. warning: Included by graph for 'textwriter.h' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:70: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:71: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:72: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:73: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:74: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:76: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:77: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:79: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/alignedallocator_impl.h:85: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(p) &this->mask(a)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/alignedallocator_impl.h:86: warning: Member deallocate(p, 1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/alignedallocator_impl.h:93: warning: Member v(10) (function) of namespace gmx::test is not documented. @@ -357914,6 +357929,15 @@ /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/cstringutil.cpp:100: warning: Member testInplace(F f, const char *input, const char *expectedOutput) (function) of namespace gmx::test::anonymous_namespace{cstringutil.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:70: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:71: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:72: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:73: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:74: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:76: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:77: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:79: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.1/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2024.1/src/gromacs/utility/stringutil.cpp:132: warning: Member formatString(gmx_fmtstr const char *fmt,...) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:400: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.1/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found @@ -359213,13 +359237,6 @@ make[4]: Nothing to be done for 'docs/doxygen/CMakeFiles/doxygen-all.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' [100%] Built target doxygen-all -/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv -/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr -/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging -/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig -/build/reproducible-path/gromacs-2024.1/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler -/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ -/build/reproducible-path/gromacs-2024.1/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/documentation' [100%] Built target webpage-sphinx /usr/bin/make -f docs/CMakeFiles/webpage.dir/build.make docs/CMakeFiles/webpage.dir/depend @@ -359243,7 +359260,7 @@ dh_testroot dh_prep dh_installdirs -/usr/bin/make -j42 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2024.1/debian/tmp +/usr/bin/make -j20 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2024.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -359252,111 +359269,111 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f 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/build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 2%] Built target scanner +[ 4%] Built target thread_mpi +[ 2%] Built target lmfit_objlib +[ 2%] Built target gmx_objlib +[ 4%] Built target linearalgebra +[ 4%] Built target tng_io_obj +[ 2%] Built target energyanalysis +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 2%] Built target mdrun_objlib /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 2%] Built target thread_mpi -[ 2%] Built target scanner -[ 4%] Built target tng_io_obj -[ 4%] Built target linearalgebra -[ 2%] Built target lmfit_objlib [ 4%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[ 4%] Built target energyanalysis -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 4%] Built target mdrun_objlib [ 4%] Built target options -[ 4%] Built target gmx_objlib -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 9%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[ 9%] Built target colvars_objlib [ 9%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -359389,19 +359406,19 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. @@ -359412,63 +359429,63 @@ [100%] Built target gmx [100%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend -[100%] Built target nblib -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +[100%] Built target nblib +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[100%] Built target argon-forces-integration -[100%] Built target gmxapi_extension_resources -[100%] Built target methane-water-integration +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build +[100%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +[100%] Built target methane-water-integration +[100%] Built target argon-forces-integration make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +[100%] Built target gmxapi_extension_ensemblepotential +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build -[100%] Built target _gmxapi +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -[100%] Built target gmxapi_extension_ensemblepotential +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' [100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' cd /build/reproducible-path/gromacs-2024.1/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2024.1/build/mpi /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2024.1/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" +[100%] Built target _gmxapi make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi' @@ -359487,452 +359504,452 @@ -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/README.tutor -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc216.gro -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/elements.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ps.m2p --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/export.dlg +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/elements.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/edissoc.dat -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/random.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ss.map -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/random.dat -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/defselection.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/atommass.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ss.map --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.xml +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/surface.dat -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc216.gro --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.dtd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/export.dlg --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.xml --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/README -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/surface.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/README --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/phbres.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC.zsh @@ -359947,55 +359964,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/context.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session/resources.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapi.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/status.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session/resources.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/exceptions.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/context.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/system.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/status.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particletype.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/tpr.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/kerneloptions.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/molecules.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/exception.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particlesequencer.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/box.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nblib.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/util.hpp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/traits.hpp +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/util.hpp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/setup.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/interactions.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particletype.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/topology.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/integrator.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/vector.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/topology.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/simulationstate.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nblib.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/kerneloptions.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particlesequencer.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/exception.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/molecules.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/box.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.9 @@ -360011,148 +360028,148 @@ -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-current.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-check.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-select.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-density.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-current.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Installing: 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/build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi' -/usr/bin/make -j42 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2024.1/debian/tmp +/usr/bin/make -j20 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2024.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.1/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2024.1/build/mpi-dp//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' @@ -360160,74 +360177,74 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' [ 1%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 1%] Built target mdrun_objlib -[ 1%] Built target gmx_objlib -[ 1%] Built target scanner -[ 1%] Built target linearalgebra -[ 1%] Built target lmfit_objlib +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 3%] Built target thread_mpi +[ 3%] Built target gmx_objlib +[ 5%] Built target mdrun_objlib +[ 5%] Built target tng_io_obj +[ 5%] Built target lmfit_objlib +[ 5%] Built target energyanalysis +[ 5%] Built target scanner +[ 5%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 7%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 3%] Built target options -[ 5%] Built target energyanalysis -[ 5%] Built target thread_mpi -[ 9%] Built target colvars_objlib -[ 11%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 13%] Built target pulling +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 11%] Built target pulling +[ 13%] Built target colvars_objlib /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' @@ -360239,9 +360256,9 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 13%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 13%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' @@ -360257,22 +360274,22 @@ [ 94%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -[ 94%] Built target gmx -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +[ 94%] Built target gmx /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. @@ -360289,13 +360306,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.1/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/mpi-dp' [100%] Built target methane-water-integration @@ -360312,452 +360329,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ps.m2p --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/edissoc.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ss.map -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/surface.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC.zsh @@ -360772,55 +360789,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session/resources.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session/resources.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/system.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/traits.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nblib.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.9 @@ -360836,110 +360853,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-select.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: 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+-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: 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Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.1/build/basic/CMakeFiles /build/reproducible-path/gromacs-2024.1/build/basic//CMakeFiles/progress.marks @@ -360947,108 +360964,108 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 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src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic 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/build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/programs /build/reproducible-path/gromacs-2024.1/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.1-Debian_2024.1_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.1 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.1/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.1/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.1-1 -P /build/reproducible-path/gromacs-2024.1/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -[ 0%] Built target scanner make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -[ 0%] Built target lmfit_objlib -[ 0%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 0%] Built target lmfit_objlib +[ 0%] Built target energyanalysis +[ 0%] Built target mdrun_objlib +[ 0%] Built target scanner [ 1%] Built target tng_io_obj -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' [ 5%] Built target thread_mpi +[ 5%] Built target linearalgebra +[ 5%] Built target gmx_objlib +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 7%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 5%] Built target energyanalysis -[ 7%] Built target options -[ 7%] Built target mdrun_objlib [ 7%] Built target release-version-info -[ 7%] Built target gmx_objlib -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +[ 11%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 11%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' @@ -361057,10 +361074,10 @@ /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.1/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' @@ -361082,58 +361099,58 @@ [ 92%] Built target libgromacs /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' -cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/share/template /build/reproducible-path/gromacs-2024.1/build/basic /build/reproducible-path/gromacs-2024.1/build/basic/share/template /build/reproducible-path/gromacs-2024.1/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic' +cd /build/reproducible-path/gromacs-2024.1/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/share/template /build/reproducible-path/gromacs-2024.1/build/basic 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Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/edissoc.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ss.map -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/surface.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC.zsh @@ -361604,100 +361621,100 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/xplor2gmx.pl -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/mdtypes --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection +-- Installing: 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/build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/trajectoryanalysis +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h --- Installing: 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/build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/basicoptions.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/filenameoption.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/optionfiletype.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/abstractoption.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/optionflags.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/options/ivaluestore.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/pbcutil +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/pbcutil/pbc.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/do_fit.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/vectypes.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/utilities.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/functions.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/vec.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/units.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/modules --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/vectypes.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/do_fit.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/utilities.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/vec.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/functions.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/math/units.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/pbcutil --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/pbcutil/pbc.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/trajectoryanalysis --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection/selectioncollection.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection/indexutil.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection/nbsearch.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection/selectionoption.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection/selection.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection/selectionenums.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/selection/position.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/fileio --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/fileio/oenv.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/fileio/filetypes.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/fileio/trxio.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/fileio/confio.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/fileio/tpxio.h --- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/fileio/pdbio.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h +-- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/version.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/libgromacs_export.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.4.0 @@ -361708,55 +361725,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session/resources.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session/resources.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/system.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/traits.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nblib.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/fwd.hpp -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h @@ -361774,215 +361791,215 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/gmx-completion-gmx.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-select.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genion.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic' -/usr/bin/make -j42 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2024.1/debian/tmp +/usr/bin/make -j20 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2024.1/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.1 -B/build/reproducible-path/gromacs-2024.1/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.1/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2024.1/build/basic-dp//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection 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'/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs 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src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs 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/build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp 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'/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs /build/reproducible-path/gromacs-2024.1/build/basic-dp 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src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -[ 0%] Built target scanner -[ 0%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 2%] Built target tng_io_obj -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -[ 6%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 6%] Built target energyanalysis -[ 6%] Built target release-version-info -[ 6%] Built target mdrun_objlib -[ 6%] Built target linearalgebra -[ 6%] Built target options +[ 0%] Built target energyanalysis +[ 0%] Built target lmfit_objlib +[ 0%] Built target scanner +[ 2%] Built target linearalgebra +[ 2%] Built target tng_io_obj +[ 6%] Built target thread_mpi /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 6%] Built target gmx_objlib +[ 6%] Built target mdrun_objlib +[ 6%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 6%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build @@ -362022,19 +362039,19 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.1/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. @@ -362048,8 +362065,8 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' cd /build/reproducible-path/gromacs-2024.1/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.1 /build/reproducible-path/gromacs-2024.1/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.1/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build @@ -362075,452 +362092,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: 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/build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/edissoc.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ss.map -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/surface.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/gromacs/top/ca-shift.dat -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/GMXRC.zsh @@ -362535,55 +362552,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session/resources.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session/resources.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/system.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/session.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/traits.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/nblib.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.9 @@ -362599,108 +362616,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-select.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-densorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-spatial.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-editconf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-traj.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-eneconv.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmens.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-genion.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-x2top.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-mindist.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.1/build/basic-dp' perl -lne 'print' /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/gmx-completion.bash \ /build/reproducible-path/gromacs-2024.1/debian/tmp/usr/bin/gmx-completion-*.bash > \ @@ -362726,7 +362743,7 @@ Now scanning "/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc", found 23445 files. Now have 23445 files in total. Removed 0 files due to nonunique device and inode. -Total size is 374937949 bytes or 358 MiB +Total size is 374932686 bytes or 358 MiB Removed 7970 files due to unique sizes from list. 15475 files left. Now eliminating candidates based on first bytes: removed 3324 files from list. 12151 files left. Now eliminating candidates based on last bytes: removed 1744 files from list. 10407 files left. @@ -362737,8270 +362754,8270 @@ Now making symbolic links. creating Making 4132 links. symlinks -r -s -c /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/ -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_4.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_6.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_4.svg -> ../html-full/dot_inline_dotgraph_6.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8_dark.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_8_dark.png -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8_dark.png -> ../html-full/form_8_dark.png -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_71.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_244.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_71.svg -> ../html-full/inherit_graph_244.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_470.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> ../html-full/inherit_graph_470.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionflags_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionflags_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionflags_8h__incl.svg -> ../html-full/optionflags_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_157.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_838.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_157.svg -> ../html-full/inherit_graph_838.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_137.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_403.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_137.svg -> ../html-lib/inherit_graph_403.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_h.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_h.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_h.xhtml -> ../html-lib/namespacemembers_func_h.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosed.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderclosed.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosed.svg -> ../html-full/folderclosed.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_170.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_876.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_170.svg -> ../html-full/inherit_graph_876.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fft_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fft_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fft_8h__incl.svg -> ../html-full/fft_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000060_000163.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000061_000164.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000060_000163.xhtml -> ../html-full/dir_000061_000164.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextLineWrapper-members.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper-members.xhtml -> ../html-full/classgmx_1_1TextLineWrapper-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000042_000002.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000042_000002.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000042_000002.xhtml -> ../html-full/dir_000042_000002.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOption__inherit__graph.svg -> ../html-full/classgmx_1_1StringOption__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_4.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_25.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_4.svg -> 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../html-lib/classgmx_1_1SetTimeStep.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BenchmarkSystem.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> ../html-lib/structgmx_1_1BenchmarkSystem.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime__coll__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime__coll__graph.svg -> ../html-full/classgmx_1_1SetStartTime__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structWaterMolecule-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structWaterMolecule-members.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structWaterMolecule-members.xhtml -> ../html-full/structWaterMolecule-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFrameWriter-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryFrameWriter-members.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFrameWriter-members.xhtml -> ../html-full/classgmx_1_1TrajectoryFrameWriter-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/analysisdata_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h__incl.svg -> ../html-full/analysisdata_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineModule-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineModule-members.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineModule-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms-members.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms-members.xhtml -> ../html-full/classgmx_1_1SetAtoms-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection__inherit__graph.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> ../../html-full/search/close.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_e.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_e.js -> ../../html-full/search/enums_f.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_4.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_4.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_4.js -> ../../html-lib/search/enums_4.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_d.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_e.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_e.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> all_1d.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/namespaces_1.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/namespaces_2.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/namespaces_1.js -> ../../html-full/search/namespaces_2.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> 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-changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_8.js -> ../../html-lib/search/enums_9.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> ../../html-full/search/mag_d.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> ../../html-full/search/pages_c.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/classes_9.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> ../../html-lib/search/classes_9.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_9.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> ../../html-lib/search/variables_9.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> ../../html-lib/search/all_1c.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> ../../html-full/search/pages_5.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> 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-changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_9.js -> ../../html-lib/search/functions_a.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_12.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_12.js -> ../../html-full/search/enums_13.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_2.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js -changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1shakedata-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1shakedata-members.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1shakedata-members.xhtml -> ../html-full/structgmx_1_1shakedata-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_446.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_801.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_446.svg -> ../html-full/inherit_graph_801.svg -absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_563.svg -> ../html-full/inherit_graph_1082.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_474.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_856.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_474.svg -> ../html-full/inherit_graph_856.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeValueBuilder-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeValueBuilder-members.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeValueBuilder-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeValueBuilder-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdSetZeroProxy-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimdSetZeroProxy-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdSetZeroProxy-members.xhtml -> ../html-full/classgmx_1_1SimdSetZeroProxy-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js -> ../../html-full/search/defines_e.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> ../../html-full/search/defines_a.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> ../../html-full/search/groups_4.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_19.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_8.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> ../../html-full/search/groups_8.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> ../../html-full/search/groups_6.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_9.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> ../../html-full/search/pages_9.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_1.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_f.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> ../../html-full/search/groups_f.js +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EnumerationArray.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnumerationArray.xhtml -> ../html-full/structgmx_1_1EnumerationArray.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pairs_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pairs_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pairs_8h__incl.svg -> ../html-full/pairs_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangePartitioning-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangePartitioning-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangePartitioning-members.xhtml -> ../html-full/classgmx_1_1RangePartitioning-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg -> ../html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg +absolute: 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-> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesAtomsRedistributedSignal-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesAtomsRedistributedSignal-members.xhtml -> ../html-full/structgmx_1_1MDModulesAtomsRedistributedSignal-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/directoryenumerator_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/directoryenumerator_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/directoryenumerator_8h__incl.svg -> ../html-full/directoryenumerator_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_142.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_290.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_142.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_70.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_160.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_70.svg -> ../html-full/inherit_graph_160.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000152_000028.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000152_000028.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000152_000028.xhtml -> ../html-full/dir_000152_000028.xhtml +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisHistogramSettingsInitializer-members.xhtml -> ../html-full/classgmx_1_1AnalysisHistogramSettingsInitializer-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SelectionTopologyProperties.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SelectionTopologyProperties.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SelectionTopologyProperties.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__command__queue_01_4__inherit__graph.svg -> 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-changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomIterator.xhtml -> ../html-full/classAtomIterator.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_onlinehelp.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_onlinehelp.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_onlinehelp.xhtml -> ../html-full/page_onlinehelp.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/position_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/position_8h__incl.svg -changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options__coll__graph.svg -> ../html-full/classgmx_1_1Options__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestReferenceChecker-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestReferenceChecker-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestReferenceChecker-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestReferenceChecker-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_67.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdSetZeroProxy.xhtml -> ../html-full/classgmx_1_1SimdSetZeroProxy.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CubicSplineTable-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CubicSplineTable-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CubicSplineTable-members.xhtml -> ../html-full/classgmx_1_1CubicSplineTable-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/manager_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/manager_8h__incl.svg +changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodSearch-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodSearch-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionManager__coll__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionManager__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/listed__forces__gpu_8h__incl.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetVelocities__inherit__graph.svg -> ../html-full/classgmx_1_1SetVelocities__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cpuinfo_8h__incl.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintMDModule-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RestraintMDModule-members.xhtml changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RestraintMDModule-members.xhtml -> ../html-full/classgmx_1_1RestraintMDModule-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_cbb6801c5e414b597382fe4dc954b6d1_dep.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_cbb6801c5e414b597382fe4dc954b6d1_dep.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_cbb6801c5e414b597382fe4dc954b6d1_dep.svg -> ../html-full/dir_cbb6801c5e414b597382fe4dc954b6d1_dep.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MultiDimArray-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MultiDimArray-members.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1MultiDimArray-members.xhtml -> ../html-full/classgmx_1_1MultiDimArray-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SelectionTopologyProperties-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SelectionTopologyProperties-members.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataAverageModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialMovingAverage-members.xhtml -> 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../html-full/structnbnxn__sci.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption__inherit__graph.svg -> ../html-full/classgmx_1_1FloatOption__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_548.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1034.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_548.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> ../../html-full/search/defines_a.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> 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all_1c.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/namespaces_1.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/namespaces_2.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/namespaces_1.js -> ../../html-full/search/namespaces_2.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js -absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_9.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> ../../html-full/search/pages_9.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> 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-changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_11.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> ../../html-full/search/groups_11.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1APIError-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1APIError-members.xhtml -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1APIError-members.xhtml -> ../html-full/classgmx_1_1APIError-members.xhtml +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParallelConsistencyError-members.xhtml -> ../html-full/classgmx_1_1ParallelConsistencyError-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationsignal_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simulationsignal_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationsignal_8h__incl.svg -> ../html-full/simulationsignal_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_494.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_909.svg +changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest-members.xhtml -> ../html-full/classgmx_1_1test_1_1FlagTest-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionFileOption__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionFileOption__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionFileOption__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000002.xhtml -> 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-changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_11_dark.png -> ../html-full/form_11_dark.png -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textwriter_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/textwriter_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textwriter_8h__incl.svg -> ../html-full/textwriter_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_541.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1024.svg -changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000159_000164.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000159_000164.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000159_000164.xhtml -> ../html-full/dir_000159_000164.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c428f345b527d2071b666c6f8374398_dep.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_8c428f345b527d2071b666c6f8374398_dep.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c428f345b527d2071b666c6f8374398_dep.svg -> ../html-full/dir_8c428f345b527d2071b666c6f8374398_dep.svg +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyMdrunOptions-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyMdrunOptions-members.xhtml -> ../html-full/classgmx_1_1LegacyMdrunOptions-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape-members.xhtml -> ../html-full/structgmx_1_1GaussianSpreadKernelParameters_1_1Shape-members.xhtml 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../html-full/gpueventsynchronizer__helpers_8cpp.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/functions_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_8h__incl.svg -> ../html-full/functions_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CoordinatesAndBoxPreprocessed.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1CoordinatesAndBoxPreprocessed.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1CoordinatesAndBoxPreprocessed.xhtml -> ../html-full/structgmx_1_1CoordinatesAndBoxPreprocessed.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPbcAiuc-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPbcAiuc-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPbcAiuc-members.xhtml -> ../html-full/structPbcAiuc-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic__coll__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CompositeHelpTopic__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic__coll__graph.svg -> ../html-full/classgmx_1_1CompositeHelpTopic__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_131.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_275.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_131.svg -> ../html-full/inherit_graph_275.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_490.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_893.svg +changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionManager__inherit__graph.svg -> ../html-full/classgmx_1_1SelectionOptionManager__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29_dark.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_59_dark.png +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29_dark.png -> ../html-full/form_59_dark.png +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainerWithSections__coll__graph.svg 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_141.svg -> ../html-full/inherit_graph_677.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BenchmarkSystem.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> ../html-lib/structgmx_1_1BenchmarkSystem.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NotImplementedError__inherit__graph.svg -> ../html-full/classgmx_1_1NotImplementedError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structNbnxnPairlistCpuWork_1_1IClusterData.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structNbnxnPairlistCpuWork_1_1IClusterData.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structNbnxnPairlistCpuWork_1_1IClusterData.xhtml -> ../html-lib/structNbnxnPairlistCpuWork_1_1IClusterData.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/simulationinputhandle_8h__incl.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BoolType.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BoolType.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BoolType.xhtml -> ../html-lib/structgmx_1_1BoolType.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_81.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_336.svg +changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000017_000007.xhtml -> ../html-full/dir_000017_000007.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_162.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_849.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_162.svg -> ../html-full/inherit_graph_849.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000108_000002.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000109_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000108_000002.xhtml -> ../html-lib/dir_000109_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Range-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Range-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1Range-members.xhtml -> ../html-full/classgmx_1_1Range-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisNeighborhood-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhood-members.xhtml +changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000081_000002.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000082_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000081_000002.xhtml -> ../html-lib/dir_000082_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml -> ../html-full/dir_55e6b9bceb5e3e08725efcf4929777ec.xhtml +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_ad.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_ad.png +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_ad.png -> ../html-full/tab_ad.png +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ProcessFrameConversion__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ProcessFrameConversion__inherit__graph.svg -> ../html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_14_dark.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_14_dark.png +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_14_dark.png -> ../html-full/form_14_dark.png +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_6.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_28.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_6.svg -> ../html-full/inherit_graph_28.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000039_000007.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000039_000007.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000039_000007.xhtml -> ../html-lib/dir_000039_000007.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision-members.xhtml -> ../html-full/classgmx_1_1SetPrecision-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000123_000002.xhtml -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineHelpWriter-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineHelpWriter-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineHelpWriter-members.xhtml -> ../html-full/classgmx_1_1CommandLineHelpWriter-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputadapters_8h.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/outputadapters_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputadapters_8h.xhtml -> ../html-lib/outputadapters_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputselector_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/outputselector_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/outputselector_8h__incl.svg -> ../html-full/outputselector_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/timeunitmanager_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/timeunitmanager_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/timeunitmanager_8h__incl.svg -> ../html-full/timeunitmanager_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000019_000002.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000019_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000019_000002.xhtml -> ../html-lib/dir_000019_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataLifetimeModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structdf__history__t-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structdf__history__t-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structdf__history__t-members.xhtml -> ../html-full/structdf__history__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataPlotModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_218.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1056.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_218.svg -> ../html-full/inherit_graph_1056.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError-members.xhtml -> ../html-full/classgmx_1_1MissingElementConnectionError-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_f.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_f.png +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_f.png -> ../html-full/nav_f.png +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomenta-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomenta-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomenta-members.xhtml -> ../html-full/structSystemMomenta-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_35.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_143.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_35.svg -> ../html-full/inherit_graph_143.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000145_000002.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000146_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000145_000002.xhtml -> ../html-lib/dir_000146_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_89.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_385.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_89.svg -> ../html-full/inherit_graph_385.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FixedCapacityVector-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FixedCapacityVector-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FixedCapacityVector-members.xhtml -> ../html-full/classgmx_1_1FixedCapacityVector-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> ../html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataModuleSerial__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial__inherit__graph.svg -> ../html-lib/classgmx_1_1AnalysisDataModuleSerial__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__cj__packed__t.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structnbnxn__cj__packed__t.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__cj__packed__t.xhtml -> ../html-lib/structnbnxn__cj__packed__t.xhtml +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__im__ei__t.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structnbnxn__im__ei__t.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__im__ei__t.xhtml -> ../html-full/structnbnxn__im__ei__t.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataWeightedHistogramModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataWeightedHistogramModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataWeightedHistogramModule__inherit__graph.svg 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setprecision_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setprecision_8h.xhtml -> ../html-lib/setprecision_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_186.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_937.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_186.svg -> ../html-full/inherit_graph_937.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000058_000002.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000059_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000058_000002.xhtml -> ../html-full/dir_000059_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/requirements_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/requirements_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/requirements_8h__incl.svg -> ../html-full/requirements_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_2.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_2.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_a.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> ../../html-lib/search/defines_a.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_e.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_e.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_14.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_14.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_9.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> ../../html-lib/search/variables_9.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_a.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_9.js -> ../../html-lib/search/functions_a.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_11.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> ../../html-lib/search/enumvalues_11.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_7.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> ../../html-lib/search/defines_7.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_e.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_e.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_d.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_b.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_b.js -> ../../html-lib/search/enums_c.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_8.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_8.js -> ../../html-lib/search/enums_9.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_12.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_12.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_5.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> ../../html-lib/search/defines_5.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/classes_9.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> ../../html-lib/search/classes_9.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_4.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_4.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_4.js -> ../../html-lib/search/enums_4.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/namespaces_1.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/namespaces_2.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/namespaces_1.js -> ../../html-full/search/namespaces_2.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_1.js +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> ../../html-lib/search/related_1.js +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000079.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000073_000080.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000072_000079.xhtml -> ../html-full/dir_000073_000080.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000074_000009.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000075_000009.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000074_000009.xhtml -> ../html-lib/dir_000075_000009.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__domdec__constraints__t.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__domdec__constraints__t.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__domdec__constraints__t.xhtml -> ../html-lib/structgmx__domdec__constraints__t.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000089.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000006_000090.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000089.xhtml -> ../html-lib/dir_000006_000090.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast.xhtml +changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainerWithSections-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainerWithSections-members.xhtml -> ../html-full/classgmx_1_1IOptionsContainerWithSections-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/displacement_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/displacement_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/displacement_8h__incl.svg -> ../html-full/displacement_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorConfig-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulatorConfig-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorConfig-members.xhtml -> ../html-full/structgmx_1_1SimulatorConfig-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformRealDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformRealDistribution_1_1param__type-members.xhtml +changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1UniformIntDistribution_1_1param__type-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeIsHalfISize_01_4-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg +absolute: 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-> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_j.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_j.xhtml -> ../html-lib/functions_j.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_95717a81c2d2f4488fb73b9bd8027da2.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_95717a81c2d2f4488fb73b9bd8027da2.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_95717a81c2d2f4488fb73b9bd8027da2.xhtml -> ../html-lib/dir_95717a81c2d2f4488fb73b9bd8027da2.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__index__t.xhtml -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_87.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_362.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_87.svg -> ../html-full/inherit_graph_362.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_38.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_147.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_38.svg -> ../html-full/inherit_graph_147.svg +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000136_000002.xhtml -> ../html-lib/dir_000137_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000003_000007.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000003_000007.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000003_000007.xhtml -> ../html-lib/dir_000003_000007.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_010_01_4.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_010_01_4.xhtml +changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_120.svg -> ../html-full/inherit_graph_576.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError__coll__graph.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_k.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_k.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_k.xhtml -> ../html-full/namespacemembers_k.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000140_000164.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000141_000165.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000140_000164.xhtml -> ../html-full/dir_000141_000165.xhtml +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_4.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_6.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_4.svg -> ../html-full/dot_inline_dotgraph_6.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/errorcodes_8h.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/errorcodes_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/errorcodes_8h.xhtml -> ../html-lib/errorcodes_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_173.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_883.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_173.svg -> ../html-full/inherit_graph_883.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1InstallationPrefixInfo-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1InstallationPrefixInfo-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1InstallationPrefixInfo-members.xhtml -> ../html-full/structgmx_1_1InstallationPrefixInfo-members.xhtml +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleParallel-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataModuleParallel-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFrameWriter-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryFrameWriter-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFrameWriter-members.xhtml -> ../html-full/classgmx_1_1TrajectoryFrameWriter-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setprecision_8h__incl.svg -> 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-> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_j.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_j.xhtml -> ../html-full/namespacemembers_func_j.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_k.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_k.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_k.xhtml -> ../html-full/namespacemembers_func_k.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8_dark.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_8_dark.png +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8_dark.png -> ../html-full/form_8_dark.png +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classJClusterList.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classJClusterList.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classJClusterList.xhtml -> ../html-full/classJClusterList.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__excl__t-members.xhtml -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__excl__t.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structnbnxn__excl__t.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__excl__t.xhtml -> ../html-lib/structnbnxn__excl__t.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_26.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_39.png +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_26.png -> ../html-full/form_39.png +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_62.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000060_000163.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000061_000164.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000060_000163.xhtml -> ../html-full/dir_000061_000164.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/splitbar.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/splitbar.png +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/splitbar.png -> ../html-full/splitbar.png +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000002.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000145_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000002.xhtml -> ../html-lib/dir_000145_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000146_000007.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000147_000007.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000146_000007.xhtml -> ../html-lib/dir_000147_000007.xhtml +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_212.svg -> ../html-full/inherit_graph_1037.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/testmodule_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/testmodule_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/testmodule_8h__incl.svg -> ../html-lib/testmodule_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structCheckpointHeaderContents.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structCheckpointHeaderContents.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structCheckpointHeaderContents.xhtml -> ../html-full/structCheckpointHeaderContents.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BoolType-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1BoolType-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BoolType-members.xhtml -> ../html-full/structgmx_1_1BoolType-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOption__inherit__graph.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataModuleSerial-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinerunner_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h__incl.svg -> ../html-full/cmdlinerunner_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_785d6d0c2c6073a66ffd258f1b901773.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_785d6d0c2c6073a66ffd258f1b901773.xhtml 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__filenm.xhtml -> ../html-full/structt__filenm.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__moltype__t.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__moltype__t.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__moltype__t.xhtml -> ../html-full/structgmx__moltype__t.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAnalysisArrayData__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisArrayData__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAnalysisArrayData__inherit__graph.svg -> ../html-lib/classgmx_1_1AbstractAnalysisArrayData__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_109.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_474.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_109.svg -> ../html-full/inherit_graph_474.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000068_000163.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000069_000164.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000068_000163.xhtml -> ../html-full/dir_000069_000164.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSection__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1OptionSection__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000135_000044.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000136_000044.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000135_000044.xhtml -> ../html-lib/dir_000136_000044.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000125_000002.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000126_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000125_000002.xhtml -> ../html-lib/dir_000126_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h.xhtml -> ../html-lib/filenameoption_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__index__t-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ana__index__t-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__index__t-members.xhtml -> ../html-full/structgmx__ana__index__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/coordinatefile_8h.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coordinatefile_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/coordinatefile_8h.xhtml -> ../html-lib/coordinatefile_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plot_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plot_8h__dep__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/plot_8h__dep__incl.svg -> ../html-lib/plot_8h__dep__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classWarningHandler.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classWarningHandler.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classWarningHandler.xhtml -> ../html-full/classWarningHandler.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_af3696197bf82a93bf282a2e5bb38332.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_af3696197bf82a93bf282a2e5bb38332.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_af3696197bf82a93bf282a2e5bb38332.xhtml -> ../html-full/dir_af3696197bf82a93bf282a2e5bb38332.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces-members.xhtml 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorConfig.xhtml -> ../html-lib/structgmx_1_1SimulatorConfig.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000137_000002.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000138_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000137_000002.xhtml -> ../html-lib/dir_000138_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_u.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_u.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_u.xhtml -> ../html-full/namespacemembers_func_u.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_151.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_813.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_151.svg -> ../html-full/inherit_graph_813.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__nodecomm__t-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__nodecomm__t-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__nodecomm__t-members.xhtml -> ../html-full/structgmx__nodecomm__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError-members.xhtml -> ../html-full/classgmx_1_1InvalidInputError-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionPosition-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionPosition-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionPosition-members.xhtml -> ../html-full/classgmx_1_1SelectionPosition-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_156.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_835.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_156.svg -> ../html-full/inherit_graph_835.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000000_000163.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000000_000164.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000000_000163.xhtml -> ../html-full/dir_000000_000164.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DataFileInfo-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DataFileInfo-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DataFileInfo-members.xhtml -> ../html-full/structgmx_1_1DataFileInfo-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MembedHolder-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MembedHolder-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MembedHolder-members.xhtml -> ../html-full/classgmx_1_1MembedHolder-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/settimestep_8h.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/settimestep_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/settimestep_8h.xhtml -> ../html-lib/settimestep_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_213.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1038.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_213.svg -> ../html-full/inherit_graph_1038.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pages.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pages.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pages.xhtml -> ../html-full/pages.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionenums_8h.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/selectionenums_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionenums_8h.xhtml -> ../html-lib/selectionenums_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000107_000002.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000108_000002.xhtml 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1NormalDistribution_1_1param__type.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GammaDistribution_1_1param__type.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GammaDistribution_1_1param__type.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1GammaDistribution_1_1param__type.xhtml -> ../html-full/classgmx_1_1GammaDistribution_1_1param__type.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000073_000002.xhtml -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64General-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_sd.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_sd.png +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_sd.png -> ../html-full/tab_sd.png +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_011_01_4.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_011_01_4.xhtml +changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosed.svg -> ../html-full/folderclosed.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomentum.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomentum.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSystemMomentum.xhtml -> ../html-full/structSystemMomentum.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/displacement_8h.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/displacement_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/displacement_8h.xhtml -> ../html-lib/displacement_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/threefry_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/threefry_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/threefry_8h__incl.svg -> ../html-full/threefry_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioutputadapter_8h.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioutputadapter_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioutputadapter_8h.xhtml -> ../html-lib/ioutputadapter_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitBehavior-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TimeUnitBehavior-members.xhtml -> ../html-full/classgmx_1_1TimeUnitBehavior-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector.xhtml -> ../html-lib/classgmx_1_1OutputSelector.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structNbnxm_1_1EnergyFunctionProperties.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structNbnxm_1_1EnergyFunctionProperties.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structNbnxm_1_1EnergyFunctionProperties.xhtml -> ../html-lib/structNbnxm_1_1EnergyFunctionProperties.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structFEPStateValue-members.xhtml -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_110.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_475.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_110.svg -> ../html-full/inherit_graph_475.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InvalidInputError__inherit__graph.svg -> ../html-full/classgmx_1_1InvalidInputError__coll__graph.svg +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> ../html-full/classgmx_1_1FileNameOptionManager-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/exponentialdistribution_8h__dep__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h__dep__incl.svg -> ../html-lib/exponentialdistribution_8h__dep__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem__coll__graph.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__ana__indexmap__t.xhtml -> ../html-lib/structgmx__ana__indexmap__t.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_7.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_7.png +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_7.png -> ../html-full/form_7.png +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataSimpleHistogramModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataSimpleHistogramModule__coll__graph.svg +changed: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000114_000022.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000115_000022.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000114_000022.xhtml -> ../html-full/dir_000115_000022.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000071_000026.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000072_000026.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000071_000026.xhtml -> ../html-lib/dir_000072_000026.xhtml +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_j.xhtml -> ../html-full/namespacemembers_j.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/lifetime_8h__incl.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/lifetime_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/lifetime_8h__incl.svg -> ../html-full/lifetime_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__random.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__random.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__random.svg -> ../html-full/group__module__random.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetForces__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetForces__inherit__graph.svg -> ../html-full/classgmx_1_1SetForces__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_5.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_10.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_5.svg -> ../html-full/msc_inline_mscgraph_10.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structWaterMolecule-members.xhtml -> ../html-full/structWaterMolecule-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000161_000009.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000162_000009.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000161_000009.xhtml -> ../html-lib/dir_000162_000009.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPairlistSets-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPairlistSets-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classPairlistSets-members.xhtml -> ../html-full/classPairlistSets-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionTemplate__coll__graph.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BoxDeformationHandle-members.xhtml -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BoxDeformationHandle-members.xhtml +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BoxDeformationHandle-members.xhtml -> ../html-full/classgmx_1_1BoxDeformationHandle-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_37.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_7.svg -> ../html-full/inherit_graph_37.svg +absolute: 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_54.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_177.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_54.svg -> ../html-full/inherit_graph_177.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_1.png -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_1.png +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_1.png -> ../html-full/form_1.png +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_14.svg -> 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/build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02dssp_8cpp_03_1_1DsspModuleTestGromacsNB__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1anonymous__namespace_02dssp_8cpp_03_1_1DsspModuleTestGromacsNB__inherit__graph.svg -> classgmx_1_1test_1_1anonymous__namespace_02dssp_8cpp_03_1_1DsspModuleTestGromacsNB__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOptions__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOptions__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DensityFittingOptions__inherit__graph.svg -> classgmx_1_1DensityFittingOptions__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> classgmx_1_1MissingElementConnectionError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceElement__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.1/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceElement__inherit__graph.svg -> classgmx_1_1ForceElement__coll__graph.svg dh_bash-completion -i dh_lintian -i dh_link -i @@ -371028,17 +371045,17 @@ dh_shlibdeps -pgromacs -L libgromacs9 -l debian/libgromacs9/usr/lib:debian/gromacs/usr/lib dh_installdeb -a dh_gencontrol -a -dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined +dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a +dpkg-deb: building package 'gromacs' in '../gromacs_2024.1-1_amd64.deb'. dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.1-1_amd64.deb'. -dpkg-deb: building package 'libgromacs9-dbgsym' in '../libgromacs9-dbgsym_2024.1-1_amd64.deb'. dpkg-deb: building package 'libgromacs9' in '../libgromacs9_2024.1-1_amd64.deb'. -dpkg-deb: building package 'gromacs' in '../gromacs_2024.1-1_amd64.deb'. -dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2024.1-1_amd64.deb'. +dpkg-deb: building package 'libgromacs9-dbgsym' in '../libgromacs9-dbgsym_2024.1-1_amd64.deb'. dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.1-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.1-1_amd64.deb'. +dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2024.1-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2024.1-1_amd64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2024.1-1_amd64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2024.1-1_amd64.changes @@ -371047,12 +371064,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/3958158/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/3958158/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/1175914 and its subdirectories -I: Current time: Mon Jun 2 06:08:37 -12 2025 -I: pbuilder-time-stamp: 1748887717 +I: removing directory /srv/workspace/pbuilder/3958158 and its subdirectories +I: Current time: Wed May 1 04:43:49 +14 2024 +I: pbuilder-time-stamp: 1714488229